************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:31:54 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.65000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.313465 0.000000 1.000000 0.000000 IC 3.313465 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 152522.82 MHz ( 5.087614 cm-1) @ Nuclear repulsion energy : 37.692307692308 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 0.36 seconds Total CPU time used in HERMIT: 0.38 seconds Total wall time used in HERMIT: 0.10 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 -15.939387 -1.439101 -0.315847 Huckel EHT eigenvalues for symmetry : 2 -0.744600 Huckel EHT eigenvalues for symmetry : 3 -0.744600 Huckel EHT eigenvalues for symmetry : 5 -15.733567 -0.770915 -0.078782 Huckel EHT eigenvalues for symmetry : 6 -0.272800 Huckel EHT eigenvalues for symmetry : 7 -0.272800 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:31:55 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 -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 -106.678288126 5.37D+00 -1.07D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.959561 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -107.563769982 1.57D+00 -8.85D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914280 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -107.634504069 2.21D-01 -7.07D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.933532 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -107.638436833 5.21D-02 -3.93D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.933948 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -107.638704124 5.02D-03 -2.67D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934081 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -107.638706589 6.15D-04 -2.47D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934093 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -107.638706625 6.55D-05 -3.55D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934092 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -107.638706625 6.11D-06 -4.61D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934092 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -107.638706625 6.29D-07 -2.25D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -107.638706625320 6.29D-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 -15.62562279 -1.65320955 -0.66020929 0.43547473 0.50511175 1.06412642 1.50312840 1.99011527 3.54424098 4.01548866 4.33685584 4.99866777 6.03816622 8.60579114 12.01600700 12.91862500 2 B3u -0.89036483 0.44588149 1.60198163 2.28633055 3.83966785 4.47717065 5.26089356 6.56247944 3 B2u -0.89036483 0.44588149 1.60198163 2.28633055 3.83966785 4.47717065 5.26089356 6.56247944 4 B1g 1.06412642 4.01548866 4.99866777 5 B1u -15.51731148 -0.61892816 0.43022103 0.83033876 1.65873346 1.67618191 2.08490963 3.74202759 4.67332230 4.75199271 5.81448606 6.72866698 6.79424308 11.99564152 12.65305397 54.56802508 6 B2g 0.37025519 0.88667069 2.00237161 3.83274470 4.88392053 4.93333758 7.02652379 9.94490936 7 B3g 0.37025519 0.88667069 2.00237161 3.83274470 4.88392053 4.93333758 7.02652379 9.94490936 8 Au 1.65873346 4.67332230 6.79424308 E(LUMO) : 0.37025519 au (symmetry 7) - E(HOMO) : -0.61892816 au (symmetry 5) ------------------------------------------ gap : 0.98918336 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.144 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -107.638706625320 @ Nuclear repulsion: 37.692307692308 @ Electronic energy: -145.331014317627 @ Final gradient norm: 0.000000629478 Date and time (Linux) : Wed Oct 9 08:31:55 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 0.7035 -0.0584 0.0159 -0.1001 -0.0508 0.0000 0.0841 2 N :s 0.0156 0.7443 0.1238 -0.1050 -0.2642 0.0000 0.7320 3 N :s -0.0003 -0.0729 0.0263 0.5038 -0.4553 -0.0000 -1.4393 4 N :s -0.0080 -0.2058 0.2491 -1.9493 0.4369 -0.0000 1.1539 5 N :pz -0.0223 -0.6541 0.8709 0.2464 0.1981 -0.0000 -0.3812 6 N :pz 0.0181 0.3354 -0.2711 0.0595 0.2141 0.0000 0.3261 7 N :pz 0.0078 0.2107 -0.1593 -0.0974 -2.1295 0.0000 -1.6313 8 N :dxx -0.0021 -0.0101 0.0116 0.0668 -0.0214 -0.0022 -0.1292 9 N :dyy -0.0021 -0.0101 0.0116 0.0668 -0.0214 0.0022 -0.1292 10 N :dzz 0.0020 0.0188 -0.0146 0.0617 -0.0080 -0.0000 -0.0047 11 N :dxx 0.0002 -0.0153 0.0030 0.3699 -0.2142 -0.2722 -0.8054 12 N :dyy 0.0002 -0.0153 0.0030 0.3699 -0.2142 0.2722 -0.8054 13 N :dzz -0.0017 -0.0402 0.0206 0.5040 0.0832 -0.0000 0.3694 14 N :fxxz -0.0001 -0.0115 0.0070 -0.0119 -0.0204 0.0006 -0.0113 15 N :fyyz -0.0001 -0.0115 0.0070 -0.0119 -0.0204 -0.0006 -0.0113 16 N :fzzz -0.0012 -0.0159 0.0120 -0.0165 -0.0672 -0.0000 -0.1429 Orbital 8 9 10 11 12 13 1 N :s -0.5762 0.0268 0.0000 0.2042 0.0000 1.4086 2 N :s -2.5988 -0.2309 0.0000 0.7843 0.0000 4.3456 3 N :s -0.0166 -1.7548 -0.0000 -1.7601 -0.0000 -1.9632 4 N :s -0.3236 0.8655 -0.0000 -0.1564 0.0000 -0.4316 5 N :pz -1.1484 1.8993 -0.0000 -0.2725 -0.0000 0.9083 6 N :pz 1.2662 -3.8649 0.0000 1.5075 -0.0000 -5.1356 7 N :pz -0.3915 -1.5500 0.0000 -0.6841 0.0000 -0.2107 8 N :dxx 0.0577 -0.1101 0.2373 0.0437 0.3238 -0.2590 9 N :dyy 0.0577 -0.1101 -0.2373 0.0437 -0.3238 -0.2590 10 N :dzz 0.1701 -0.2045 -0.0000 0.0195 -0.0000 -0.6931 11 N :dxx 0.3799 -0.6218 -0.1548 -0.2560 -0.0996 -0.7543 12 N :dyy 0.3799 -0.6218 0.1548 -0.2560 0.0996 -0.7543 13 N :dzz 1.1071 1.1072 -0.0000 0.4356 -0.0000 -0.0794 14 N :fxxz -0.1039 0.0673 -0.1909 -0.0362 0.2713 0.6471 15 N :fyyz -0.1039 0.0673 0.1909 -0.0362 -0.2713 0.6471 16 N :fzzz -0.2203 0.0531 -0.0000 -0.5831 -0.0000 0.6053 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7703 -0.0883 -0.2343 -2.4544 -0.0000 -0.3717 -0.2281 2 N :px -0.1100 -0.8390 1.0761 4.0468 0.0000 1.2718 3.7925 3 N :px -0.1695 0.7801 -0.1913 0.2656 -0.0000 -0.0515 -0.3418 4 N :dxz -0.0413 0.0310 -0.0167 0.0723 -0.0000 -0.7283 0.0799 5 N :dxz -0.0286 -0.0030 0.9587 -0.1560 0.0000 0.7093 -0.1170 6 N :fxxx -0.0007 0.0635 -0.0353 -0.2897 -0.1221 -0.0650 -0.6085 7 N :fxyy -0.0007 0.0635 -0.0353 -0.2897 0.3663 -0.0650 -0.6085 8 N :fxzz 0.0061 0.0751 -0.1027 -0.4018 -0.0000 -0.3604 -0.5880 Orbital 8 1 N :px -2.5468 2 N :px 2.4378 3 N :px 0.7426 4 N :dxz -0.0290 5 N :dxz -0.6053 6 N :fxxx -0.3576 7 N :fxyy -0.3576 8 N :fxzz 0.5819 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7703 -0.0883 -0.2343 -2.4544 -0.0000 -0.3717 -0.2281 2 N :py -0.1100 -0.8390 1.0761 4.0468 0.0000 1.2718 3.7925 3 N :py -0.1695 0.7801 -0.1913 0.2656 0.0000 -0.0515 -0.3418 4 N :dyz -0.0413 0.0310 -0.0167 0.0723 -0.0000 -0.7283 0.0799 5 N :dyz -0.0286 -0.0030 0.9587 -0.1560 0.0000 0.7093 -0.1170 6 N :fxxy -0.0007 0.0635 -0.0353 -0.2897 0.3663 -0.0650 -0.6085 7 N :fyyy -0.0007 0.0635 -0.0353 -0.2897 -0.1221 -0.0650 -0.6085 8 N :fyzz 0.0061 0.0751 -0.1027 -0.4018 -0.0000 -0.3604 -0.5880 Orbital 8 1 N :py -2.5468 2 N :py 2.4378 3 N :py 0.7426 4 N :dyz -0.0290 5 N :dyz -0.6053 6 N :fxxy -0.3576 7 N :fyyy -0.3576 8 N :fyzz 0.5819 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.0044 -0.4746 0.6477 2 N :dxy 0.5443 0.3096 -0.1991 3 N :fxyz -0.0013 0.3818 0.5426 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7067 -0.0006 0.0122 -0.1034 -0.0000 0.0015 -0.2444 2 N :s -0.0062 0.5607 0.2975 -0.1851 -0.0000 -0.3475 -1.4019 3 N :s 0.0106 -0.0106 -0.0171 0.9329 -0.0000 0.0375 2.1272 4 N :s -0.0065 -0.0547 22.2397 -46.3301 0.0000 16.8188 -32.0546 5 N :pz -0.0160 0.4017 0.1041 0.1892 0.0000 -0.2207 -0.5154 6 N :pz 0.0114 -0.0252 0.0571 1.2677 0.0000 0.8692 -0.0553 7 N :pz 0.0065 0.0338 -6.7563 11.1682 -0.0000 -4.5421 7.2397 8 N :dxx -0.0003 0.0017 0.0112 0.0979 0.0011 0.0185 0.1986 9 N :dyy -0.0003 0.0017 0.0112 0.0979 -0.0011 0.0185 0.1986 10 N :dzz 0.0018 -0.0002 -0.0230 0.0914 -0.0000 -0.0499 0.2500 11 N :dxx 0.0012 0.0076 -0.1308 1.0521 0.6882 -0.4163 2.0193 12 N :dyy 0.0012 0.0076 -0.1308 1.0521 -0.6882 -0.4163 2.0193 13 N :dzz 0.0015 0.0013 0.0547 0.7272 -0.0000 0.5029 1.5220 14 N :fxxz -0.0005 0.0019 -0.0266 -0.0051 -0.0705 -0.1029 0.0667 15 N :fyyz -0.0005 0.0019 -0.0266 -0.0051 0.0705 -0.1029 0.0667 16 N :fzzz -0.0007 0.0014 -0.0318 -0.0052 0.0000 -0.1080 0.0280 Orbital 8 9 10 11 12 1 N :s -0.1875 -0.0000 0.3354 0.0574 0.2441 2 N :s -1.1383 -0.0000 0.5691 -0.1091 0.3635 3 N :s 1.6795 -0.0000 -4.9686 1.3097 -4.8281 4 N :s -16.8727 0.0000 13.4082 8.1949 16.0519 5 N :pz 1.9758 0.0000 -0.9175 0.0064 0.5329 6 N :pz -4.4306 0.0000 4.8660 -2.1809 9.5164 7 N :pz 3.4735 -0.0000 -2.1381 -1.9858 -3.7449 8 N :dxx -0.0857 -0.1755 -0.4287 -0.0781 -0.1486 9 N :dyy -0.0857 0.1755 -0.4287 -0.0781 -0.1486 10 N :dzz 0.6757 -0.0000 -0.6662 0.0937 -1.2358 11 N :dxx 1.2735 0.5606 -1.7638 -0.3364 -1.9625 12 N :dyy 1.2735 -0.5606 -1.7638 -0.3364 -1.9625 13 N :dzz 0.6797 -0.0000 -2.3184 0.4220 -2.0421 14 N :fxxz 0.4705 -0.4684 -0.2948 0.8523 -1.2863 15 N :fyyz 0.4705 0.4684 -0.2948 0.8523 -1.2863 16 N :fzzz 0.3537 -0.0000 -0.0166 -0.0662 -0.9572 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.4123 -0.5418 -0.6503 -2.9958 -0.0000 0.8966 -1.9342 2 N :px 0.2151 0.4854 -5.0143 10.0145 0.0000 2.3585 14.7865 3 N :px 1.7538 2.3899 -1.7189 1.4620 0.0000 0.7069 0.5784 4 N :dxz 0.0054 -0.0641 0.2100 -0.5681 -0.0000 -0.0403 -1.2591 5 N :dxz -0.2691 -0.9847 3.4547 -3.2258 -0.0000 -1.9513 -3.5734 6 N :fxxx 0.0079 0.0140 0.0740 -0.2985 -0.1859 -0.0762 -1.0960 7 N :fxyy 0.0079 0.0140 0.0740 -0.2985 0.5577 -0.0762 -1.0960 8 N :fxzz 0.0288 0.0884 -0.1693 0.1093 0.0000 0.6907 -0.2756 Orbital 8 1 N :px 4.9979 2 N :px -7.5508 3 N :px -0.8599 4 N :dxz -1.7514 5 N :dxz 0.0739 6 N :fxxx 0.6963 7 N :fxyy 0.6963 8 N :fxzz 1.2832 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.4123 -0.5418 -0.6503 -2.9958 0.0000 0.8966 -1.9342 2 N :py 0.2151 0.4854 -5.0143 10.0145 -0.0000 2.3585 14.7865 3 N :py 1.7538 2.3899 -1.7189 1.4620 -0.0000 0.7069 0.5784 4 N :dyz 0.0054 -0.0641 0.2100 -0.5681 0.0000 -0.0403 -1.2591 5 N :dyz -0.2691 -0.9847 3.4547 -3.2258 0.0000 -1.9513 -3.5734 6 N :fxxy 0.0079 0.0140 0.0740 -0.2985 0.5577 -0.0762 -1.0960 7 N :fyyy 0.0079 0.0140 0.0740 -0.2985 -0.1859 -0.0762 -1.0960 8 N :fyzz 0.0288 0.0884 -0.1693 0.1093 -0.0000 0.6907 -0.2756 Orbital 8 1 N :py 4.9979 2 N :py -7.5508 3 N :py -0.8599 4 N :dyz -1.7514 5 N :dyz 0.0739 6 N :fxxy 0.6963 7 N :fyyy 0.6963 8 N :fyzz 1.2832 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.0022 -0.3510 1.1018 2 N :dxy 1.3764 1.1213 0.5240 3 N :fxyz -0.1410 -0.9369 -1.3001 Total CPU time used in SIRIUS : 0.18 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:31:55 2019 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -107.9829714466265642 Iter. 1: Coupled cluster CC2 energy : -107.9829603821782769 Iter. 2: Coupled cluster CC2 energy : -107.9841469608053330 Iter. 3: Coupled cluster CC2 energy : -107.9842138031335281 Iter. 4: Coupled cluster CC2 energy : -107.9841921852631259 Iter. 5: Coupled cluster CC2 energy : -107.9841923785066484 Iter. 6: Coupled cluster CC2 energy : -107.9841930963925023 Iter. 7: Coupled cluster CC2 energy : -107.9841930805131369 Iter. 8: Coupled cluster CC2 energy : -107.9841930624133539 Iter. 9: Coupled cluster CC2 energy : -107.9841930629601308 CC2 energy converged to within 0.10D-07 is -107.984193062960 Final 2-norm of the CC vector function: 9.92781706D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.6387066253 Total MP2 energy: -107.9829714466 Total CC2 energy: -107.9841930630 +--------------------------------------------+ ! 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: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7291065029 19.8399971805 2 0.7504672600 20.4212529475 3 0.8176311945 22.2488765764 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.255086560055020 @@ 1 2 -107.233725803008966 @@ 1 3 -107.166561868428545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4061 % Double Excitation Contribution : 3.5939 % ||T1||/||T2|| : 5.1792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.611094 | | 1 1 | 2 3 | 28 | | 0.276059 | | 5 5 | 1 2 | 68 | | 0.711360 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.040275 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.040134 | | 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.038747 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.040134 | | 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.038747 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.042529 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | 0.039002 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.042529 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | 0.039002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9745 % Double Excitation Contribution : 3.0255 % ||T1||/||T2|| : 5.6615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.759091 | | 5 5 | 1 2 | 68 | | 0.596047 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.042576 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.065173 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.040916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8758 % Double Excitation Contribution : 4.1242 % ||T1||/||T2|| : 4.8215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.923066 | | 5 5 | 1 2 | 68 | | -0.263512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.066668 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.044082 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.043194 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.052489 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.047955 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.052489 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.047955 | | 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.043080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040616 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6447216016 17.5437672106 2 0.7148654789 19.4524792059 3 0.8041468907 21.8819500049 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.339471461323214 @@ 1 2 -107.269327584019550 @@ 1 3 -107.180046172231627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4643 % Double Excitation Contribution (+/-): 0.1784 % / 0.3572 % ||T1||/||T2|| : 13.6267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.697521 | | 1 1 | 2 3 | 28 | | 0.211799 | | 5 5 | 1 2 | 68 | | 0.657781 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.003034 | | 1 1 1 1 | 4 1 2 2 | 17 14 | (-) 150 | -0.004060 | | 1 1 1 1 | 1 1 3 2 | 27 14 | (-) 365 | -0.004376 | | 1 1 1 1 | 2 1 3 2 | 28 14 | (-) 392 | -0.003895 | | 1 1 1 1 | 4 1 3 2 | 30 14 | (-) 449 | 0.003713 | | 1 1 1 1 | 5 1 3 2 | 31 14 | (+) 479 | 0.003720 | | 1 1 1 1 | 6 1 3 2 | 32 14 | (-) 510 | -0.003069 | | 1 1 1 1 | 1 2 3 2 | 27 15 | (-) 366 | 0.003470 | | 1 1 1 1 | 1 4 3 2 | 27 17 | (-) 368 | -0.005023 | | 1 1 1 1 | 5 1 3 3 | 31 27 | (-) 492 | -0.009443 | | 1 1 1 1 | 5 2 3 3 | 31 28 | (-) 493 | -0.003945 | | 2 1 2 1 | 1 1 1 2 | 40 14 | (+) 794 | 0.004124 | | 2 1 2 1 | 1 1 1 2 | 40 14 | (-) 794 | 0.004956 | | 2 1 2 1 | 3 1 1 2 | 42 14 | (-) 875 | 0.003762 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.012314 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.011098 | | 2 1 2 1 | 3 1 1 3 | 42 27 | (+) 888 | -0.005935 | | 2 1 2 1 | 3 1 1 3 | 42 27 | (-) 888 | -0.005982 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.006223 | | 2 1 2 1 | 1 3 1 3 | 40 29 | (+) 809 | 0.003741 | | 3 1 3 1 | 1 1 1 2 | 47 14 | (+) 1095 | 0.004124 | | 3 1 3 1 | 1 1 1 2 | 47 14 | (-) 1095 | 0.004956 | | 3 1 3 1 | 3 1 1 2 | 49 14 | (-) 1190 | 0.003762 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.012314 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.011098 | | 3 1 3 1 | 3 1 1 3 | 49 27 | (+) 1203 | -0.005935 | | 3 1 3 1 | 3 1 1 3 | 49 27 | (-) 1203 | -0.005982 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.006223 | | 3 1 3 1 | 1 3 1 3 | 47 29 | (+) 1110 | -0.003741 | | 5 1 5 1 | 1 1 2 2 | 68 14 | (+) 2292 | -0.003767 | | 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | -0.003994 | | 5 1 5 1 | 4 1 2 2 | 71 14 | (+) 2499 | 0.003907 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.010588 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.003549 | | 5 1 5 1 | 2 1 2 3 | 69 27 | (+) 2373 | 0.004117 | | 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | 0.008934 | | 5 1 5 1 | 5 1 2 3 | 72 27 | (-) 2583 | -0.007934 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | 0.008158 | | 5 1 5 1 | 2 2 2 3 | 69 28 | (-) 2374 | 0.003059 | | 5 1 5 1 | 1 4 2 3 | 68 30 | (+) 2308 | -0.004121 | | 5 1 5 1 | 1 5 2 3 | 68 31 | (-) 2309 | 0.008553 | | 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | -0.010170 | | 5 2 5 2 | 1 1 2 1 | 68 40 | (-) 2318 | 0.008191 | | 5 2 5 2 | 1 3 2 1 | 68 42 | (+) 2320 | -0.003201 | | 5 2 5 2 | 1 3 2 1 | 68 42 | (-) 2320 | 0.003431 | | 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | -0.010170 | | 5 3 5 3 | 1 1 2 1 | 68 47 | (-) 2325 | 0.008191 | | 5 3 5 3 | 1 3 2 1 | 68 49 | (+) 2327 | -0.003201 | | 5 3 5 3 | 1 3 2 1 | 68 49 | (-) 2327 | 0.003431 | | 5 5 5 5 | 2 1 2 2 | 69 68 | (-) 2414 | 0.008807 | | 5 5 5 5 | 5 1 2 2 | 72 68 | (-) 2624 | -0.006976 | | 1 2 2 1 | 3 1 1 3 | 24 15 | (-) 3612 | -0.003974 | | 4 2 3 1 | 1 1 1 3 | 35 15 | (+) 3931 | 0.003741 | | 4 2 3 1 | 1 1 1 3 | 35 15 | (-) 3931 | 0.003974 | | 6 2 5 1 | 1 1 2 3 | 46 15 | (+) 4371 | 0.005603 | | 6 2 5 1 | 1 1 2 3 | 46 15 | (-) 4371 | 0.005772 | | 6 2 5 1 | 2 1 2 3 | 47 15 | (-) 4417 | -0.004278 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.006176 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.006720 | | 6 1 5 2 | 2 1 2 1 | 47 22 | (+) 4424 | 0.006930 | | 6 1 5 2 | 2 1 2 1 | 47 22 | (-) 4424 | -0.004683 | | 6 1 5 2 | 3 1 2 1 | 48 22 | (+) 4471 | 0.003193 | | 6 6 5 5 | 2 1 2 2 | 47 46 | (-) 4448 | -0.003711 | | 4 3 2 1 | 1 1 1 3 | 22 15 | (+) 4998 | 0.003741 | | 4 3 2 1 | 1 1 1 3 | 22 15 | (-) 4998 | 0.003974 | | 1 3 3 1 | 3 1 1 3 | 27 15 | (-) 5118 | 0.003974 | | 7 3 5 1 | 1 1 2 3 | 46 15 | (+) 5802 | 0.005603 | | 7 3 5 1 | 1 1 2 3 | 46 15 | (-) 5802 | 0.005772 | | 7 3 5 1 | 2 1 2 3 | 47 15 | (-) 5848 | -0.004278 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.006176 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.006720 | | 7 1 5 3 | 2 1 2 1 | 47 25 | (+) 5858 | 0.006930 | | 7 1 5 3 | 2 1 2 1 | 47 25 | (-) 5858 | -0.004683 | | 7 1 5 3 | 3 1 2 1 | 48 25 | (+) 5905 | 0.003193 | | 7 7 5 5 | 2 1 2 2 | 47 46 | (-) 5879 | -0.003711 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 7082 | 0.005642 | | 5 5 1 1 | 5 1 3 3 | 33 29 | (-) 7175 | -0.005357 | | 5 5 1 1 | 6 1 3 3 | 34 29 | (-) 7208 | 0.003890 | | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.003803 | | 6 5 2 1 | 2 1 1 2 | 44 15 | (-) 7579 | -0.004357 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.003982 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.008228 | | 6 5 2 1 | 2 1 1 3 | 44 29 | (+) 7593 | -0.006163 | | 6 5 2 1 | 2 1 1 3 | 44 29 | (-) 7593 | -0.009334 | | 6 5 2 1 | 3 1 1 3 | 45 29 | (+) 7637 | -0.003141 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.003803 | | 7 5 3 1 | 2 1 1 2 | 52 15 | (-) 7959 | -0.004357 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.003982 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.008228 | | 7 5 3 1 | 2 1 1 3 | 52 29 | (+) 7973 | -0.006163 | | 7 5 3 1 | 2 1 1 3 | 52 29 | (-) 7973 | -0.009334 | | 7 5 3 1 | 3 1 1 3 | 53 29 | (+) 8025 | -0.003141 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.004084 | | 1 5 5 1 | 2 1 2 3 | 73 29 | (-) 9275 | -0.003408 | | 1 5 5 1 | 4 1 2 3 | 75 29 | (-) 9422 | 0.003992 | | 1 5 5 1 | 5 1 2 3 | 76 29 | (-) 9497 | -0.004411 | | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | -0.006537 | | 1 5 5 1 | 1 4 2 3 | 72 32 | (-) 9206 | -0.003585 | | 1 5 5 1 | 1 5 2 3 | 72 33 | (-) 9207 | 0.006534 | | 1 5 5 1 | 1 6 2 3 | 72 34 | (-) 9208 | -0.004759 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.010455 | | 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.011213 | | 1 6 5 2 | 1 3 2 1 | 72 45 | (-) 9219 | 0.003245 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.010455 | | 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.011213 | | 1 7 5 3 | 1 3 2 1 | 72 53 | (-) 9227 | 0.003245 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.003816 | | 1 1 5 5 | 4 1 2 2 | 75 72 | (-) 9465 | 0.005643 | | 1 1 5 5 | 5 1 2 2 | 76 72 | (-) 9540 | -0.004844 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.005287 | | 5 6 2 1 | 1 2 1 3 | 25 18 | (-) 10506 | 0.004773 | | 2 5 5 2 | 2 1 2 1 | 50 25 | (-) 11438 | 0.003230 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.005287 | | 5 7 3 1 | 1 2 1 3 | 28 18 | (-) 12124 | 0.004773 | | 3 5 5 3 | 2 1 2 1 | 50 28 | (-) 12981 | 0.003230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.002928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7619 % Double Excitation Contribution (+/-): 0.3632 % / 0.8748 % ||T1||/||T2|| : 8.9315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.675714 | | 1 1 | 2 3 | 28 | | -0.397217 | | 5 5 | 1 2 | 68 | | -0.602266 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.028791 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.024244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5186 % Double Excitation Contribution (+/-): 0.4376 % / 1.0438 % ||T1||/||T2|| : 8.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.883623 | | 5 5 | 1 2 | 68 | | -0.414929 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.030993 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.025739 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.025739 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.025682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024342 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6389229823 17.3859787519 2 0.7240209258 19.7016115875 3 0.9511408541 25.8818592189 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.345270080661479 @@ 2 2 -107.260172137178884 @@ 2 3 -107.033052208853746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8491 % Double Excitation Contribution : 3.1509 % ||T1||/||T2|| : 5.5440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.970234 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.039379 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.061963 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.047770 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.047609 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.045985 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.048940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4831 % Double Excitation Contribution : 3.5169 % ||T1||/||T2|| : 5.2377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.976790 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.039700 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.074233 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.046432 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.045245 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.046976 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.045402 | | 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.047433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.037507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8931 % Double Excitation Contribution : 3.1069 % ||T1||/||T2|| : 5.5845 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 | 22 | | 0.975584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.042484 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.045394 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.065927 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.052185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035253 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5489830671 14.9385891624 2 0.7077370430 19.2585045957 3 0.9370297887 25.4978775970 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.435209995906050 @@ 2 2 -107.276456019995834 @@ 2 3 -107.047163274242081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2938 % Double Excitation Contribution (+/-): 0.1774 % / 0.5287 % ||T1||/||T2|| : 11.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.956844 | | 6 5 | 2 2 | 47 | | -0.254391 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019651 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.021166 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021045 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.020201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9564 % Double Excitation Contribution (+/-): 0.2870 % / 0.7566 % ||T1||/||T2|| : 9.7378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.981952 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.021488 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.023524 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.022266 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.023464 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.022531 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.023172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9570 % Double Excitation Contribution (+/-): 0.3253 % / 0.7176 % ||T1||/||T2|| : 9.7406 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 | 22 | | 0.969710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.021322 | | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.020778 | | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.026936 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (+) 1748 | -0.020951 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.025637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020425 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6389229823 17.3859787519 2 0.7240209258 19.7016115875 3 0.9511408541 25.8818592189 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.345270080661479 @@ 3 2 -107.260172137178884 @@ 3 3 -107.033052208853746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8491 % Double Excitation Contribution : 3.1509 % ||T1||/||T2|| : 5.5440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.970234 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.039379 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.047609 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.045985 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.061963 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.047770 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.048940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4831 % Double Excitation Contribution : 3.5169 % ||T1||/||T2|| : 5.2377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.976790 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.039700 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.074233 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.046976 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.045402 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.046432 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.045245 | | 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.047433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.037507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8931 % Double Excitation Contribution : 3.1069 % ||T1||/||T2|| : 5.5845 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 | 25 | | 0.975584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.045394 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.052185 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.065927 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.042484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035253 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5489830671 14.9385891624 2 0.7077370430 19.2585045957 3 0.9370297887 25.4978775970 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.435209995906050 @@ 3 2 -107.276456019995834 @@ 3 3 -107.047163274242067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2938 % Double Excitation Contribution (+/-): 0.1774 % / 0.5287 % ||T1||/||T2|| : 11.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.956844 | | 7 5 | 2 2 | 47 | | -0.254391 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.021166 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021045 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019651 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.020201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9564 % Double Excitation Contribution (+/-): 0.2870 % / 0.7566 % ||T1||/||T2|| : 9.7378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.981952 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.021488 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.023464 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.022531 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.023524 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.022266 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.023172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9570 % Double Excitation Contribution (+/-): 0.3253 % / 0.7176 % ||T1||/||T2|| : 9.7406 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 | 25 | | 0.969710 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.025637 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.026936 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.021322 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.020778 | | 8 1 5 2 | 3 9 2 1 | 29 30 | (+) 5163 | 0.020951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020425 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9580323100 26.0693852731 2 0.9619864199 26.1769820775 3 1.2392656174 33.7221328538 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.026160752954809 @@ 4 2 -107.022206643029932 @@ 4 3 -106.744927445541578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1498 % Double Excitation Contribution : 2.8502 % ||T1||/||T2|| : 5.8383 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 | 17 | | 0.695631 | | 3 2 | 1 1 | 10 | | 0.695631 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.034598 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.044375 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041043 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.034598 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041043 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2409 % Double Excitation Contribution : 2.7591 % ||T1||/||T2|| : 5.9366 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 | 17 | | 0.696026 | | 3 2 | 1 1 | 10 | | -0.696026 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.034622 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.038611 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.038611 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.034622 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.038611 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.038611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197222 Printed all double excitations greater than 0.033221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9102 % Double Excitation Contribution : 3.0898 % ||T1||/||T2|| : 5.6004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.981502 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.043036 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.035962 | | 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.043953 | | 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.043097 | | 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | 0.043816 | | 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.043953 | | 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.043097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035156 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9442463435 25.6942500419 2 0.9633805534 26.2149183799 3 1.2211985118 33.2305019024 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.039946719457404 @@ 4 2 -107.020812509526763 @@ 4 3 -106.762994551115440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1445 % Double Excitation Contribution (+/-): 0.2372 % / 0.6183 % ||T1||/||T2|| : 10.7652 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 | 17 | | 0.701687 | | 3 2 | 1 1 | 10 | | 0.701687 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007253 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.004548 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.004095 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004183 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005314 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008165 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005444 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004853 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005356 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.007870 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.004200 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007056 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.008570 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.005899 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005314 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008165 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004853 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005444 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.004548 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.004095 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007253 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004183 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004058 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.005798 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008217 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.005798 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.004058 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.008028 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.009275 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.004991 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005356 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.007870 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.008570 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.004200 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007056 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.005899 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.008028 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.009275 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.004991 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.010743 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.017150 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.010617 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.010914 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (+) 3568 | -0.004025 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005769 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006755 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007563 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017976 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005247 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.012227 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.015625 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.007167 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.009382 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.006035 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (-) 3553 | 0.004634 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | 0.003734 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.004436 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.007193 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.005109 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007283 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016302 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005799 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005529 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005947 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.009762 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007768 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.006035 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (-) 4120 | 0.004634 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | -0.003734 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004436 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.007193 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.005109 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.010743 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.017150 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.010617 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.010914 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (+) 4135 | -0.004025 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005769 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006755 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007563 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016302 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007768 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017976 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.012227 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.015625 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.007167 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.009382 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005799 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005529 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005947 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005247 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007283 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009762 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.007501 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.005566 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.007501 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.005566 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004044 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004044 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.004665 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.004080 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.003727 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.004665 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.004080 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.003727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.003700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0645 % Double Excitation Contribution (+/-): 0.2464 % / 0.6891 % ||T1||/||T2|| : 10.2905 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 | 17 | | 0.702542 | | 3 2 | 1 1 | 10 | | -0.702542 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.021194 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.021194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1428 % Double Excitation Contribution (+/-): 0.2144 % / 0.6428 % ||T1||/||T2|| : 10.7545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.990280 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.021542 | | 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.021339 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.021657 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.021542 | | 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.021339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018517 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 73 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7010683258 19.0770395716 2 0.7318275208 19.9140398444 3 0.8021893332 21.8286821556 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.283124737131232 @@ 5 2 -107.252365542140467 @@ 5 3 -107.182003729732628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7799 % Double Excitation Contribution : 3.2201 % ||T1||/||T2|| : 5.4823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.916059 | | 5 1 | 1 3 | 29 | | 0.273334 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.036294 | | 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | 0.035928 | | 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.041225 | | 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.041225 | | 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | 0.035928 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.037560 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.086042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2012 % Double Excitation Contribution : 3.7988 % ||T1||/||T2|| : 5.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.261245 | | 1 5 | 2 2 | 73 | | 0.454990 | | 5 1 | 1 3 | 29 | | 0.825621 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.043988 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.051141 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.073542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9356 % Double Excitation Contribution : 4.0644 % ||T1||/||T2|| : 4.8584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.868020 | | 5 1 | 1 3 | 29 | | -0.417148 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.052643 | | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.045825 | | 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.052643 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.045825 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.071192 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.051020 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.043714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195893 Printed all double excitations greater than 0.040321 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 73 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6402691720 17.4226104364 2 0.7152187256 19.4620915360 3 0.7778023288 21.1650780083 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.343923890985607 @@ 5 2 -107.268974337375724 @@ 5 3 -107.206390734163719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4602 % Double Excitation Contribution (+/-): 0.1488 % / 0.3910 % ||T1||/||T2|| : 13.5740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.814573 | | 5 1 | 1 3 | 29 | | 0.509914 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003199 | | 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003224 | | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | -0.003577 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.005267 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004610 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.006695 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009586 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004332 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006728 | | 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003759 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004119 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006683 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005234 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009586 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004332 | | 7 1 3 1 | 4 6 1 2 | 54 19 | (-) 1566 | -0.003198 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.003770 | | 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.003780 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003199 | | 1 1 5 1 | 2 4 1 2 | 60 17 | (-) 1404 | -0.003000 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.006741 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.007330 | | 1 1 5 1 | 13 2 1 3 | 71 28 | (+) 2339 | -0.003163 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.006722 | | 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.003569 | | 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | 0.004358 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003801 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003739 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005495 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003133 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004584 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.005278 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009439 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.013821 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009841 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.014646 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004060 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004257 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004584 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003801 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003739 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.005278 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009841 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.014646 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003133 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004060 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004257 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009439 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.013821 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005495 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.010833 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004253 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.005787 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.011250 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.008580 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.003187 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.005718 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | 0.003841 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.008281 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.004097 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.007219 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.003863 | | 7 5 3 5 | 1 7 1 2 | 51 74 | (+) 6183 | -0.003051 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006574 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.010833 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004253 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.005191 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.005385 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003240 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.006674 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004879 | | 6 1 1 2 | 7 3 2 1 | 15 24 | (+) 8084 | -0.002967 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.010030 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004216 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004780 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003099 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003980 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003218 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003168 | | 2 1 5 2 | 5 7 1 1 | 46 28 | (+) 8335 | 0.003213 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.007456 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.004437 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.005092 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008337 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.004374 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004637 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005298 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.003765 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004243 | | 8 6 3 5 | 2 2 1 2 | 40 47 | (+) 9374 | 0.003141 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005298 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003240 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.006674 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004879 | | 7 1 1 3 | 1 3 2 1 | 9 27 | (+) 11158 | -0.002967 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.010030 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004216 | | 5 1 3 3 | 13 7 1 1 | 40 31 | (+) 11409 | 0.003213 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004780 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003099 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003980 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003218 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003168 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.007456 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.004437 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.005092 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005298 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008337 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.004374 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004637 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005298 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.003765 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004243 | | 3 7 5 5 | 2 2 1 2 | 43 47 | (+) 12292 | 0.003141 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004637 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.002939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9199 % Double Excitation Contribution (+/-): 0.2897 % / 0.7904 % ||T1||/||T2|| : 9.5700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.532959 | | 1 5 | 2 2 | 73 | | 0.533814 | | 5 1 | 1 3 | 29 | | 0.642588 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.024675 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.025528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3852 % Double Excitation Contribution (+/-): 0.1981 % / 0.4167 % ||T1||/||T2|| : 12.7139 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 | 43 | | -0.659638 | | 6 2 | 2 1 | 44 | | 0.232993 | | 7 3 | 1 1 | 51 | | -0.659638 | | 7 3 | 2 1 | 52 | | 0.232993 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011499 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.006241 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.010817 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.005379 | | 5 2 1 2 | 1 3 3 1 | 29 42 | (-) 3473 | -0.005361 | | 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | -0.003891 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003383 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003479 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.004835 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (-) 3417 | -0.003426 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004319 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.005510 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.004060 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.007761 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.009917 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.007650 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009443 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004596 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006330 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.005198 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.005323 | | 1 2 5 2 | 3 2 2 1 | 74 41 | (-) 3434 | 0.003355 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014040 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.006745 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004286 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004371 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003573 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.004835 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (-) 4065 | -0.003426 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004319 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.005510 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | 0.004060 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.010817 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.005379 | | 5 3 1 3 | 5 4 1 1 | 5 50 | (-) 4121 | -0.005361 | | 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | -0.003891 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004286 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004371 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.007761 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.009917 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.007650 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009443 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004596 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.006330 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.005198 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.005323 | | 6 3 2 3 | 8 3 1 1 | 50 49 | (-) 4082 | 0.003355 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.011539 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011499 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003941 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003383 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007078 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004093 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.006241 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014040 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.006745 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003573 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003479 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008133 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004575 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.008133 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004575 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003199 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003199 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.005644 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.003401 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004818 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005603 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004206 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.005644 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.008058 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.003744 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003367 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003236 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003171 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006645 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003807 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (+) 8281 | -0.005609 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.004586 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006409 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003497 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.006645 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003807 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.008133 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.004575 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008133 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004575 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003199 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003199 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.003401 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004818 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.005603 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004206 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.005644 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005644 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.006645 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003807 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.006409 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (+) 11355 | -0.005609 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.004586 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.008058 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.003744 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003367 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003236 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003171 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006645 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003807 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003497 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004319 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004319 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.011539 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007078 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004093 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.003136 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6190806020 16.8460401185 2 0.7036827229 19.1481809359 3 0.9982630777 27.1641201500 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.365112460939301 @@ 6 2 -107.280510340015923 @@ 6 3 -106.985929985258608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6026 % Double Excitation Contribution : 3.3974 % ||T1||/||T2|| : 5.3323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.948424 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.059296 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.044490 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.046222 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.043860 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.049894 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.044293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196573 Printed all double excitations greater than 0.036864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9465 % Double Excitation Contribution : 3.0535 % ||T1||/||T2|| : 5.6347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.968047 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.043942 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.044428 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.046290 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.046391 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059914 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.052479 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.036692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3797 % Double Excitation Contribution : 3.6203 % ||T1||/||T2|| : 5.1596 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 | 25 | | 0.972869 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.062756 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055065 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.072128 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.048727 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.055124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196346 Printed all double excitations greater than 0.038054 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5686971534 15.4750367398 2 0.6967531542 18.9596177773 3 0.9879657160 26.8839146855 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.415495909577089 @@ 6 2 -107.287439908802028 @@ 6 3 -106.996227346919085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1783 % Double Excitation Contribution (+/-): 0.2217 % / 0.6001 % ||T1||/||T2|| : 10.9863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.952618 | | 6 1 | 2 3 | 18 | | -0.256856 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.021584 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.019800 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.021318 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.020673 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.018519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1159 % Double Excitation Contribution (+/-): 0.2212 % / 0.6629 % ||T1||/||T2|| : 10.5881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.984165 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.022093 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.022253 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.023150 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.023070 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.027064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8125 % Double Excitation Contribution (+/-): 0.3576 % / 0.8299 % ||T1||/||T2|| : 9.1220 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 | 25 | | 0.964601 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.031680 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027026 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.027479 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (+) 6423 | 0.022186 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.024087 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.027079 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.025333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021794 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6190806020 16.8460401185 2 0.7036827229 19.1481809359 3 0.9982630777 27.1641201500 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.365112460939301 @@ 7 2 -107.280510340015908 @@ 7 3 -106.985929985258608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6026 % Double Excitation Contribution : 3.3974 % ||T1||/||T2|| : 5.3323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.948424 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.044490 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.059296 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.043860 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.046222 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.049894 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.044293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196573 Printed all double excitations greater than 0.036864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9465 % Double Excitation Contribution : 3.0535 % ||T1||/||T2|| : 5.6347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.968047 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.044428 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.043942 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.046391 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.046290 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059914 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.052479 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.036692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3797 % Double Excitation Contribution : 3.6203 % ||T1||/||T2|| : 5.1596 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 | 28 | | 0.972869 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.048727 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.055124 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055065 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.062756 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.072128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196346 Printed all double excitations greater than 0.038054 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5686971534 15.4750367398 2 0.6967531542 18.9596177773 3 0.9879657160 26.8839146855 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.415495909577089 @@ 7 2 -107.287439908802028 @@ 7 3 -106.996227346919071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1783 % Double Excitation Contribution (+/-): 0.2217 % / 0.6001 % ||T1||/||T2|| : 10.9863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.952618 | | 7 1 | 2 3 | 18 | | -0.256856 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.021584 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.021318 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.019800 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.020673 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.018519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1159 % Double Excitation Contribution (+/-): 0.2212 % / 0.6629 % ||T1||/||T2|| : 10.5881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.984165 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.022253 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.022093 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.023070 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.023150 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.027064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8125 % Double Excitation Contribution (+/-): 0.3576 % / 0.8299 % ||T1||/||T2|| : 9.1220 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 | 28 | | 0.964601 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 6 2 2 1 | 14 41 | (+) 8261 | 0.022186 | | 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.024087 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.027079 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.025333 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027026 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.031680 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.027479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021794 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8372004713 22.7813836858 2 0.8426785083 22.9304486548 3 1.2236778482 33.2979680759 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.146992591641720 @@ 8 2 -107.141514554661114 @@ 8 3 -106.760515214783680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7772 % Double Excitation Contribution : 2.2228 % ||T1||/||T2|| : 6.6324 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 | 18 | | -0.674451 | | 7 2 | 1 1 | 10 | | 0.674451 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.033161 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.033161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4919 % Double Excitation Contribution : 2.5081 % ||T1||/||T2|| : 6.2346 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 | 18 | | 0.677847 | | 7 2 | 1 1 | 10 | | 0.677847 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.033875 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.033875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2327 % Double Excitation Contribution : 2.7673 % ||T1||/||T2|| : 5.9276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.982307 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.043319 | | 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.042733 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.043319 | | 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.042733 | | 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.046237 | | 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.034626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033270 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8079915071 21.9865673378 2 0.8374899503 22.7892608091 3 1.2022364405 32.7145176927 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.176201555871685 @@ 8 2 -107.146703112678509 @@ 8 3 -106.781956622496807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3539 % Double Excitation Contribution (+/-): 0.1814 % / 0.4647 % ||T1||/||T2|| : 12.4003 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 | 18 | | 0.669154 | | 6 3 | 2 1 | 19 | | -0.211071 | | 7 2 | 1 1 | 10 | | 0.669154 | | 7 2 | 2 1 | 11 | | -0.211071 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004546 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004407 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003361 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004320 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003762 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004407 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010580 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004320 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006601 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003361 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003983 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004546 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003762 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008105 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004664 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006015 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004442 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003986 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003355 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004941 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005993 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004305 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005333 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.009103 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.003221 | | 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.003775 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003255 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005854 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.004762 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003647 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.006266 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003222 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006015 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004442 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008105 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004664 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005333 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003986 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003355 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004941 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005993 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004305 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.003775 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005854 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004762 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.006266 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003222 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.009103 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.003221 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003255 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003647 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004044 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004254 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005617 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004305 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.013090 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004212 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006036 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003228 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.008674 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.009831 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.007741 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.010193 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003721 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004892 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006466 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005263 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.005868 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.003380 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004550 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.015475 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.010775 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.005469 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.003916 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.005927 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.003693 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004838 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.003805 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005293 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005633 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004172 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004071 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005480 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.008674 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.009831 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.007741 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.010193 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003721 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004892 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006466 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005263 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005868 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.003380 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010580 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.013090 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004212 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006601 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006036 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003228 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004838 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.003805 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004044 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004254 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005617 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004305 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.015475 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005293 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005633 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004550 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.003693 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003983 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.010775 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.005469 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003916 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.005927 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004172 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004071 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1825 % Double Excitation Contribution (+/-): 0.2189 % / 0.5986 % ||T1||/||T2|| : 11.0144 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 | 18 | | 0.679160 | | 7 2 | 1 1 | 10 | | -0.679160 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004776 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004252 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004338 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | -0.003819 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.004810 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004674 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004009 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.004124 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004252 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004338 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.003819 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.010967 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.004674 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.007262 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004810 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.004009 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | -0.004036 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.004680 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004776 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004124 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.006301 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004586 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006301 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004586 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.015305 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007003 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.006864 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.010331 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.010034 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005187 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007343 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | -0.005187 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | 0.004418 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004437 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.009502 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.005543 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005927 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | 0.004887 | | 6 7 1 5 | 1 1 1 1 | 1 38 | (+) 4472 | -0.004316 | | 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.005543 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003876 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006301 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.004586 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.006301 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | -0.004586 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.015305 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | -0.007003 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006864 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.010034 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.007343 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.004418 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004437 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | 0.004316 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.005543 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005927 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004887 | | 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.005543 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.009502 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003876 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004252 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004338 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005877 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004502 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.014289 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.005346 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | -0.006428 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.009214 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.010597 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.008098 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.010770 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.003819 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005027 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.006696 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.005523 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.006202 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004933 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.016270 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.011509 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.005896 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004009 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006119 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.004563 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.005094 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | -0.003987 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.005482 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | -0.005895 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.004458 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004435 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005806 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009214 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.010597 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008098 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.010770 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003819 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005027 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006696 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005523 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006202 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010967 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.014289 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005346 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007262 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006428 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005094 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.003987 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004252 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004338 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005877 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004502 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016270 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005482 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005895 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004933 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.004036 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004563 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004680 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.011509 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.005896 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004009 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006119 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004458 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004435 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.003617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2281 % Double Excitation Contribution (+/-): 0.1816 % / 0.5903 % ||T1||/||T2|| : 11.3382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.978954 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.020984 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.020677 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.020984 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.020677 | | 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.019056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017571 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -107.9841930629601308 Iter. 1: Coupled cluster CCSD energy : -107.9917859446324684 Iter. 2: Coupled cluster CCSD energy : -107.9958274026504768 Iter. 3: Coupled cluster CCSD energy : -107.9957435306140923 Iter. 4: Coupled cluster CCSD energy : -107.9957550194112770 Iter. 5: Coupled cluster CCSD energy : -107.9957609481095204 Iter. 6: Coupled cluster CCSD energy : -107.9957609326793317 Iter. 7: Coupled cluster CCSD energy : -107.9957610517455180 Iter. 8: Coupled cluster CCSD energy : -107.9957610400627885 Iter. 9: Coupled cluster CCSD energy : -107.9957610332400719 CCSD energy converged to within 0.10D-07 is -107.995761033240 Final 2-norm of the CC vector function: 2.60226869D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.6387066253 Total RSTAR energy: -107.9841930630 Total CCSD energy: -107.9957610332 +--------------------------------------------+ ! 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: 13845 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 0.7293106799 19.8455531185 2 0.7470206865 20.3274669137 3 0.8192710684 22.2934998130 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.266450353365869 @@ 1 2 -107.248740346720851 @@ 1 3 -107.176489964888717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6320 % Double Excitation Contribution : 4.3680 % ||T1||/||T2|| : 4.6791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.570535 | | 1 1 | 2 3 | 28 | | 0.309115 | | 5 5 | 1 2 | 68 | | 0.724821 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.042722 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.046974 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.042807 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.042807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.041800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3275 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 | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.782859 | | 5 5 | 1 2 | 68 | | 0.552470 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.050007 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.078453 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.047118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1856 % Double Excitation Contribution : 4.8144 % ||T1||/||T2|| : 4.4464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.906866 | | 5 5 | 1 2 | 68 | | -0.298442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.075924 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045715 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.044648 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.054804 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.051556 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.054804 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.051556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043884 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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 0.6429570547 17.4957514447 2 0.7148248681 19.4513741280 3 0.8070718653 21.9615426120 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.352803978585797 @@ 1 2 -107.280936165166978 @@ 1 3 -107.188689167928345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3121 % Double Excitation Contribution (+/-): 0.1992 % / 0.4886 % ||T1||/||T2|| : 12.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.698809 | | 1 1 | 2 3 | 28 | | 0.213578 | | 5 5 | 1 2 | 68 | | 0.654604 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.016636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6187 % Double Excitation Contribution (+/-): 0.3131 % / 1.0682 % ||T1||/||T2|| : 8.4496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.670045 | | 1 1 | 2 3 | 28 | | -0.426460 | | 5 5 | 1 2 | 68 | | -0.586915 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.032995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4273 % Double Excitation Contribution (+/-): 0.3476 % / 1.2251 % ||T1||/||T2|| : 7.9111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.867188 | | 5 5 | 1 2 | 68 | | -0.439583 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.038202 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.026771 | | 1 6 5 2 | 2 2 2 1 | 73 44 | (-) 9290 | 0.025342 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.026771 | | 1 7 5 3 | 2 2 2 1 | 73 52 | (-) 9298 | 0.025342 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.026054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025081 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.6358423275 17.3021498717 2 0.7211842212 19.6244209289 3 0.9472933066 25.7771621243 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.359918705697851 @@ 2 2 -107.274576812053354 @@ 2 3 -107.048467726680244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6410 % Double Excitation Contribution : 4.3590 % ||T1||/||T2|| : 4.6841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.963608 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.049841 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.078078 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056276 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.052426 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.050231 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.053413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5601 % Double Excitation Contribution : 4.4399 % ||T1||/||T2|| : 4.6393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.972231 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.048145 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.085973 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.050658 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.050304 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.051805 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.050461 | | 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.042857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195510 Printed all double excitations greater than 0.042142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9775 % Double Excitation Contribution : 4.0225 % ||T1||/||T2|| : 4.8847 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 | 22 | | 0.971351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.047886 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.051399 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.064291 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.048035 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045086 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.041809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040112 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5473348079 14.8937377483 2 0.7046225272 19.1737543094 3 0.9330009689 25.3882478332 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.448426225375044 @@ 2 2 -107.291138506085332 @@ 2 3 -107.062760064332878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1111 % Double Excitation Contribution (+/-): 0.1580 % / 0.7310 % ||T1||/||T2|| : 10.5590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.954645 | | 6 5 | 2 2 | 47 | | -0.256266 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.018987 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021523 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.025104 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024388 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.024450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7396 % Double Excitation Contribution (+/-): 0.2666 % / 0.9939 % ||T1||/||T2|| : 8.8508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.980294 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.024592 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.025887 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026505 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.025008 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026129 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.025193 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.026261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7512 % Double Excitation Contribution (+/-): 0.3038 % / 0.9450 % ||T1||/||T2|| : 8.8927 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 | 22 | | 0.970581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.024472 | | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.025660 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.024295 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.027240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022350 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.6358423275 17.3021498717 2 0.7211842212 19.6244209289 3 0.9472933066 25.7771621243 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.359918705697851 @@ 3 2 -107.274576812053340 @@ 3 3 -107.048467726680258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6410 % Double Excitation Contribution : 4.3590 % ||T1||/||T2|| : 4.6841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.963608 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.049841 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.052426 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.050231 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.078078 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056276 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.053413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5601 % Double Excitation Contribution : 4.4399 % ||T1||/||T2|| : 4.6393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.972231 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.048145 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.085973 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.051805 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.050461 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.050658 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.050304 | | 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.042857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195510 Printed all double excitations greater than 0.042142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9775 % Double Excitation Contribution : 4.0225 % ||T1||/||T2|| : 4.8847 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 | 25 | | 0.971351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.051399 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.048035 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.064291 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.047886 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045086 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.041809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040112 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5473348079 14.8937377483 2 0.7046225272 19.1737543094 3 0.9330009689 25.3882478332 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.448426225375044 @@ 3 2 -107.291138506085332 @@ 3 3 -107.062760064332892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1111 % Double Excitation Contribution (+/-): 0.1580 % / 0.7310 % ||T1||/||T2|| : 10.5590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.954645 | | 7 5 | 2 2 | 47 | | -0.256266 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.018987 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.025104 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024388 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021523 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.024450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7396 % Double Excitation Contribution (+/-): 0.2666 % / 0.9939 % ||T1||/||T2|| : 8.8508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.980294 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.024592 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.025887 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026129 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.025193 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026505 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.025008 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.026261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7512 % Double Excitation Contribution (+/-): 0.3038 % / 0.9450 % ||T1||/||T2|| : 8.8927 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 | 25 | | 0.970581 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.024295 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.025660 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.024472 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.027240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022350 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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 0.9522507764 25.9120617409 2 0.9552616072 25.9939906137 3 1.2102018111 32.9312664531 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.043510256837550 @@ 4 2 -107.040499426072444 @@ 4 3 -106.785559222153182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2360 % Double Excitation Contribution : 3.7640 % ||T1||/||T2|| : 5.0564 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 | 17 | | 0.692302 | | 3 2 | 1 1 | 10 | | 0.692302 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.039127 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.044260 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041126 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.039127 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041126 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196200 Printed all double excitations greater than 0.038802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1913 % Double Excitation Contribution : 3.8087 % ||T1||/||T2|| : 5.0255 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 | 17 | | 0.692184 | | 3 2 | 1 1 | 10 | | -0.692184 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.010147 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.010147 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017277 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.016184 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.012298 | | 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.012167 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.017277 | | 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.012167 | | 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.012298 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.019662 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.019209 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.030723 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.022364 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.017277 | | 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.012298 | | 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.012167 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.016184 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017277 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.012298 | | 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.012167 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.012190 | | 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.012190 | | 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | -0.012190 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.012190 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.025084 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.011721 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.019662 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.030723 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.019209 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.022364 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.025084 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.011721 | | 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.010787 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.038520 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | -0.022803 | | 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.010787 | | 4 1 1 1 | 2 1 2 3 | 5 27 | 3568 | 0.010626 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.016633 | | 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.010787 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.037857 | | 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.011028 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.036685 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | -0.020307 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.009647 | | 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.010711 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.008921 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010711 | | 2 1 3 1 | 5 13 1 2 | 21 26 | 3555 | -0.008872 | | 2 1 3 1 | 1 1 1 3 | 17 27 | 3580 | 0.012697 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.037857 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | 0.014483 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.012605 | | 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.010711 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.014800 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.008921 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.010711 | | 4 2 1 2 | 2 7 3 1 | 8 46 | 4122 | 0.008872 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.038520 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.022803 | | 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.010787 | | 2 2 3 2 | 5 7 1 1 | 21 46 | 4135 | -0.010626 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.016633 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.037857 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.014800 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.037857 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.036685 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.020307 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.009647 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.014483 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.012605 | | 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.011028 | | 3 3 2 3 | 2 1 1 1 | 11 47 | 4154 | -0.012697 | | 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.009647 | | 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.009647 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | -0.008572 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.008456 | | 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.009612 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.028875 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.022875 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.008572 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010738 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.008456 | | 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.009612 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.028875 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.022875 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010738 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.014020 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.014020 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.009739 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | -0.007854 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.009365 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.009739 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.007854 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.009365 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.009739 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.009739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.196154 Printed all double excitations greater than 0.007806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2930 % Double Excitation Contribution : 41.7070 % ||T1||/||T2|| : 1.1822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.761651 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.395707 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.390931 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.144081 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.144081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.152700 Printed all double excitations greater than 0.129162 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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 0.9382875660 25.5321034591 2 0.9568264419 26.0365719340 3 1.2137693203 33.0283433159 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.057473467193731 @@ 4 2 -107.038934591294790 @@ 4 3 -106.781991712979220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9018 % Double Excitation Contribution (+/-): 0.2355 % / 0.8627 % ||T1||/||T2|| : 9.4897 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 | 17 | | 0.700826 | | 3 2 | 1 1 | 10 | | 0.700826 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004798 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004798 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007083 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.004926 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.004766 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004959 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.004909 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008813 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006099 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006162 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005267 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009230 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.004838 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009333 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.013816 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.010438 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.004909 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008813 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006162 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006099 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.004926 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.004766 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007083 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004959 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006172 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.007557 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006172 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.009253 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.012653 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005494 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.005935 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005267 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009230 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.013816 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.004838 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009333 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010438 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.009253 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.012653 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.005935 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.005494 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.011429 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.020160 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.010508 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.011517 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005489 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005338 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006769 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008540 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017524 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006004 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.013288 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.018815 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.007181 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.010578 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.004845 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004847 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.004543 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005530 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006322 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004551 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.006751 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.015756 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007255 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005340 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006516 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008081 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007290 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004847 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.004543 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005530 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006322 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004551 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011429 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.020160 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.010508 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.011517 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005489 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005338 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006769 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008540 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.015756 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007290 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017524 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.013288 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.018815 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.007181 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.010578 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004845 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007255 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005340 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006516 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006004 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006751 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008081 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004378 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004208 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004656 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.014115 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011097 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004378 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004208 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004656 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.014115 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011097 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006756 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006756 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.004738 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.004993 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.004975 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.004738 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.004993 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.004975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.004192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8042 % Double Excitation Contribution (+/-): 0.2428 % / 0.9531 % ||T1||/||T2|| : 9.0898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.701545 | | 3 2 | 1 1 | 10 | | -0.701545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008080 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005042 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005160 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005160 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007315 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005158 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005003 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | 0.005110 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007315 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | -0.005110 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006016 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010161 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | 0.005010 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.009759 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.015145 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.011162 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007315 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005110 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.005158 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005003 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007315 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.005110 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.004748 | | 4 1 2 2 | 3 6 1 1 | 24 27 | (-) 1402 | 0.004576 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.004634 | | 1 1 3 2 | 11 1 1 1 | 35 22 | (-) 1148 | -0.004576 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.010051 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.013454 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005939 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.006061 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006016 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010161 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.015145 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005010 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009759 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011162 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.010051 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.013454 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.006061 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005939 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005546 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.011067 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.020223 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010268 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.011406 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005546 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005399 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006679 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008455 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005546 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.020654 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006110 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.013026 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.018797 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007042 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.010543 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.004926 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005480 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005202 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004629 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005480 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006425 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | 0.004526 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.006906 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.017252 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.007342 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005271 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006444 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005480 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009181 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.007141 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005202 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.004629 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005480 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006425 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004526 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011067 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.020223 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.010268 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.011406 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005546 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005399 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006679 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008455 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.017252 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007141 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020654 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.013026 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.018797 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.007042 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.010543 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004926 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007342 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005271 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006444 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006110 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006906 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009181 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.004926 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.004926 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.004511 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004497 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.014060 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011354 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004511 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | -0.004497 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.014060 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.011354 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007009 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007009 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.005498 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.005243 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.006439 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005498 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005243 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.004374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7523 % Double Excitation Contribution (+/-): 0.2157 % / 1.0320 % ||T1||/||T2|| : 8.8964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.988404 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.022899 | | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.026810 | | 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.025124 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.026200 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.026810 | | 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.025124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022340 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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 0.6980315367 18.9944043347 2 0.7306584786 19.8822285869 3 0.8048301215 21.9005416600 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.297729496581368 @@ 5 2 -107.265102554659848 @@ 5 3 -107.190930911735961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5757 % Double Excitation Contribution : 4.4243 % ||T1||/||T2|| : 4.6479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.895963 | | 5 1 | 1 3 | 29 | | 0.308865 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.045883 | | 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.042561 | | 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.042561 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.051459 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.097048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2281 % Double Excitation Contribution : 4.7719 % ||T1||/||T2|| : 4.4672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.290915 | | 1 5 | 2 2 | 73 | | 0.491082 | | 5 1 | 1 3 | 29 | | 0.788723 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.050098 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.057243 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.079011 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.049336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195170 Printed all double excitations greater than 0.043689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1375 % Double Excitation Contribution : 4.8625 % ||T1||/||T2|| : 4.4233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.840154 | | 5 1 | 1 3 | 29 | | -0.454627 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.052790 | | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.047920 | | 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.052790 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.047920 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.083441 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.050304 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.048267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195077 Printed all double excitations greater than 0.044102 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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 0.6384714441 17.3736917734 2 0.7140800360 19.4311062167 3 0.7734678460 21.0471307310 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.357289589108333 @@ 5 2 -107.281680997223560 @@ 5 3 -107.222293187260718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3091 % Double Excitation Contribution (+/-): 0.1378 % / 0.5531 % ||T1||/||T2|| : 11.9893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.811733 | | 5 1 | 1 3 | 29 | | 0.512719 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | -0.003441 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.007953 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004402 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.007789 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.010067 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004284 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.005892 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004613 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006766 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005273 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.010067 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004284 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004149 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.008795 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.008487 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.007824 | | 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | 0.003591 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004744 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006599 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005395 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006307 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.008636 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.015536 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.008840 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.016481 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.003468 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004510 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005395 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004744 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006307 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.008840 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.016481 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.003468 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004510 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.008636 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.015536 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006599 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.012578 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003491 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004483 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.006865 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.012320 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009494 | | 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | -0.003382 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004291 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006262 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.008830 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.004989 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006867 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004375 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.007436 | | 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003639 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007487 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.012578 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003491 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004483 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.005341 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.007171 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.003452 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.003837 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004258 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.011181 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009002 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.010145 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.003920 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007768 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006884 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.010252 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.006424 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007005 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008899 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005053 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004811 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005889 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005129 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004099 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005889 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003452 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.003837 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004258 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.011181 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009002 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.010145 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.003920 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007768 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006884 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.010252 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.006424 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007005 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005889 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008899 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005053 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004811 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005889 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005129 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004099 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004811 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.003325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7526 % Double Excitation Contribution (+/-): 0.2300 % / 1.0174 % ||T1||/||T2|| : 8.8976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.529853 | | 1 5 | 2 2 | 73 | | 0.557186 | | 5 1 | 1 3 | 29 | | 0.623764 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.025885 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.026742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2774 % Double Excitation Contribution (+/-): 0.1870 % / 0.5356 % ||T1||/||T2|| : 11.7214 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 | 43 | | -0.657507 | | 6 2 | 2 1 | 44 | | 0.236965 | | 7 3 | 1 1 | 51 | | -0.657507 | | 7 3 | 2 1 | 52 | | 0.236965 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010490 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005460 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.011770 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.005272 | | 5 2 1 2 | 1 3 3 1 | 29 42 | (-) 3473 | -0.006505 | | 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | -0.003914 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003899 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004172 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004773 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.003643 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.007006 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.010401 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.007488 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009838 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004636 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006648 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.004848 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.005615 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013729 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.006221 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004486 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004446 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003439 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003899 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004172 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004773 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | 0.003643 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.011770 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.005272 | | 5 3 1 3 | 5 4 1 1 | 5 50 | (-) 4121 | -0.006505 | | 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | -0.003914 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004486 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004446 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.007006 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.010401 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.007488 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009838 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004636 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.006648 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.004848 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.005615 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.010757 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010490 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004459 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007280 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003490 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005460 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.013729 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.006221 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003439 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009161 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.005273 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009161 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.005273 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004432 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004432 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.007867 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005435 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.004610 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004135 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005387 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.007260 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.003420 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003973 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003523 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.007867 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004470 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.004610 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.007582 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006594 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006169 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003530 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008312 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.005130 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (+) 8281 | -0.005790 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.005953 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003831 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006208 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005012 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008312 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005130 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009161 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.005273 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009161 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.005273 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004432 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004432 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.005435 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.004135 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005387 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.007260 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003420 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003973 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.007867 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003523 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007867 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.004610 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004470 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.004610 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008312 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005130 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.006208 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (+) 11355 | -0.005790 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.005953 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.007582 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006594 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006169 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003530 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008312 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.005130 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003831 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005012 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004172 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004172 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.010757 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007280 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003490 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.003400 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.6164676678 16.7749385605 2 0.7013034084 19.0834364939 3 0.9956734195 27.0936519666 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.379293365479271 @@ 6 2 -107.294457624833370 @@ 6 3 -107.000087613704110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5450 % Double Excitation Contribution : 4.4550 % ||T1||/||T2|| : 4.6311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.940034 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.074022 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.048432 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.054304 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.047297 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.058896 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.048085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.195494 Printed all double excitations greater than 0.042214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9373 % Double Excitation Contribution : 4.0627 % ||T1||/||T2|| : 4.8594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.960382 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.048101 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.048497 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.049418 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.049985 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.060286 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.061024 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.046743 | | 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | 0.043248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195895 Printed all double excitations greater than 0.040313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4109 % Double Excitation Contribution : 4.5891 % ||T1||/||T2|| : 4.5597 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 | 25 | | 0.965642 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047979 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.056141 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.047052 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.079109 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.045274 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.050066 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.055431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042844 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.5670640281 15.4305971408 2 0.6937017740 18.8765854993 3 0.9858691692 26.8268647442 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.428697005122388 @@ 6 2 -107.302059259244672 @@ 6 3 -107.009891864027111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0189 % Double Excitation Contribution (+/-): 0.1965 % / 0.7846 % ||T1||/||T2|| : 10.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.950202 | | 6 1 | 2 3 | 18 | | -0.260153 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.026004 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021542 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024931 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023735 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.021840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8728 % Double Excitation Contribution (+/-): 0.1786 % / 0.9486 % ||T1||/||T2|| : 9.3658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.982221 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.024594 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.024668 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025790 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.025349 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.037090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6371 % Double Excitation Contribution (+/-): 0.3005 % / 1.0624 % ||T1||/||T2|| : 8.5072 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 | 25 | | 0.964044 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.028577 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.023623 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.029518 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.028661 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.026050 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.028580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023349 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.6164676678 16.7749385605 2 0.7013034084 19.0834364939 3 0.9956734195 27.0936519666 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.379293365479271 @@ 7 2 -107.294457624833370 @@ 7 3 -107.000087613704153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5450 % Double Excitation Contribution : 4.4550 % ||T1||/||T2|| : 4.6311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.940034 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.048432 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.074022 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.047297 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.054304 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.058896 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.048085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.195494 Printed all double excitations greater than 0.042214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9373 % Double Excitation Contribution : 4.0627 % ||T1||/||T2|| : 4.8594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.960382 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.048497 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.048101 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.049985 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.049418 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.060286 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.061024 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.046743 | | 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | 0.043248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195895 Printed all double excitations greater than 0.040313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4109 % Double Excitation Contribution : 4.5891 % ||T1||/||T2|| : 4.5597 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 | 28 | | 0.965642 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047979 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.045274 | | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.050066 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.055431 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.047052 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.056141 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.079109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042844 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.5670640281 15.4305971408 2 0.6937017740 18.8765854993 3 0.9858691692 26.8268647442 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.428697005122388 @@ 7 2 -107.302059259244672 @@ 7 3 -107.009891864027125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0189 % Double Excitation Contribution (+/-): 0.1965 % / 0.7846 % ||T1||/||T2|| : 10.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.950202 | | 7 1 | 2 3 | 18 | | -0.260153 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.026004 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024931 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021542 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023735 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.021840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8728 % Double Excitation Contribution (+/-): 0.1786 % / 0.9486 % ||T1||/||T2|| : 9.3658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.982221 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.024668 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.024594 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.025349 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025790 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.037090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6371 % Double Excitation Contribution (+/-): 0.3005 % / 1.0624 % ||T1||/||T2|| : 8.5072 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 | 28 | | 0.964044 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.028661 | | 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.026050 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.028580 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.023623 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.028577 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.029518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023349 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 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 0.8339284387 22.6923471481 2 0.8367031474 22.7678508143 3 1.2155511507 33.0768293874 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.161832594576936 @@ 8 2 -107.159057885813468 @@ 8 3 -106.780209882581076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2651 % Double Excitation Contribution : 2.7349 % ||T1||/||T2|| : 5.9636 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 | 18 | | -0.671633 | | 7 2 | 1 1 | 10 | | 0.671633 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010438 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.010614 | | 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.007158 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011826 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.006619 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008559 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.006788 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.012238 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008559 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.011396 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007818 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.010614 | | 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.007158 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011826 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.006788 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.012238 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008559 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.006619 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008559 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.011396 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010438 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007818 | | 6 3 1 1 | 1 2 1 2 | 1 9 | 2877 | -0.006757 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.007007 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.018380 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.010940 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.018380 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.010940 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007656 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007656 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.013037 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.013007 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010552 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.015874 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007304 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008147 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.006765 | | 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.006626 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015851 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | -0.007572 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015851 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007758 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007758 | | 6 1 1 3 | 7 3 3 1 | 23 27 | 3889 | 0.008268 | | 5 1 2 3 | 4 3 1 1 | 28 27 | 3894 | 0.008268 | | 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | 0.008105 | | 2 1 5 3 | 1 2 2 1 | 49 26 | 3860 | 0.016770 | | 2 1 5 3 | 2 2 2 1 | 50 26 | 3861 | -0.009471 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011485 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.016770 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009471 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 5792 | 0.006757 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.007007 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.018380 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.010940 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.018380 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.010940 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007656 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007656 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015851 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.013037 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007758 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.013007 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010552 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.015874 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007304 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008147 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.006765 | | 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.006626 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | 0.007572 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015851 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007758 | | 7 1 1 2 | 3 9 3 1 | 19 30 | 6965 | 0.008268 | | 5 1 3 2 | 3 9 1 1 | 30 30 | 6976 | -0.008268 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.016770 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009471 | | 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | -0.008105 | | 3 1 5 2 | 2 8 1 1 | 43 29 | 6934 | 0.016770 | | 3 1 5 2 | 3 8 1 1 | 44 29 | 6935 | -0.009471 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011485 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.010614 | | 8 1 1 1 | 2 12 1 2 | 2 25 | 9012 | 0.007555 | | 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.007158 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.024230 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009343 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.011067 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008559 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.021155 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.022580 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.011826 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.014284 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.012712 | | 7 1 2 1 | 8 12 1 2 | 17 25 | 9027 | 0.006878 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.008836 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006938 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.031953 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.024806 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.011457 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.011396 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014615 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.006976 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.014962 | | 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.010622 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008559 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.007134 | | 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.008763 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.011676 | | 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.007158 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.021155 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.022580 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.011826 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.014284 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.012712 | | 7 2 2 2 | 5 7 1 1 | 14 46 | 9675 | -0.006878 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.024230 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009343 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.011067 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008559 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.010614 | | 4 2 5 2 | 2 6 2 1 | 30 45 | 9660 | -0.007555 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.031953 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.014962 | | 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.010622 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008559 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.007134 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.008836 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006938 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.006976 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.024806 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.011457 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011396 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014615 | | 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.008763 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.011676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197246 Printed all double excitations greater than 0.006615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3321 % Double Excitation Contribution : 3.6679 % ||T1||/||T2|| : 5.1248 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 | 18 | | 0.672549 | | 7 2 | 1 1 | 10 | | 0.672549 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.055378 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.055378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.196298 Printed all double excitations greater than 0.038303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0265 % Double Excitation Contribution : 4.9735 % ||T1||/||T2|| : 4.3711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.970587 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.049828 | | 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.047697 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.049828 | | 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.047697 | | 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.053655 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.048815 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.048815 | | 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.048860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194963 Printed all double excitations greater than 0.044603 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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 0.8047273719 21.8977457002 2 0.8306433058 22.6029541355 3 1.1845140146 32.2322659528 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.191033661371961 @@ 8 2 -107.165117727441910 @@ 8 3 -106.811247018661049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2583 % Double Excitation Contribution (+/-): 0.1592 % / 0.5825 % ||T1||/||T2|| : 11.5687 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 | 18 | | 0.667683 | | 6 3 | 2 1 | 19 | | -0.214810 | | 7 2 | 1 1 | 10 | | 0.667683 | | 7 2 | 2 1 | 11 | | -0.214810 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004831 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004139 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004321 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003958 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004139 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008587 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004321 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005611 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003794 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004831 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003958 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003507 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009239 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005485 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006041 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005137 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004201 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006499 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005184 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005493 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007859 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003687 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004078 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007644 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003811 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.008492 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005203 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004828 | | 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004262 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003609 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005965 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005880 | | 2 1 5 3 | 7 3 1 1 | 48 27 | (-) 3914 | 0.003480 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005250 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007988 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004518 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003507 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006041 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005137 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009239 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005485 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004201 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007644 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.006499 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003811 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005184 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005493 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.007859 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003687 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004078 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004262 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005965 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005880 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007988 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004518 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.008492 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005203 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004828 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003609 | | 3 1 5 2 | 1 9 1 1 | 42 30 | (-) 6988 | 0.003480 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005250 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.003909 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005458 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004873 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.003774 | | 8 1 1 1 | 2 12 2 2 | 5 25 | (-) 9015 | -0.003539 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.011869 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004630 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005444 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004350 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.007995 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.010050 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.007144 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.010940 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005913 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004599 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006989 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004953 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006144 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004211 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003535 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.015313 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.011896 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.005518 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005767 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007187 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.003882 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006091 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005124 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004210 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004006 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005784 | | 8 2 1 2 | 2 7 1 1 | 2 46 | (-) 9663 | 0.003539 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.007995 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.010050 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.007144 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.010940 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005913 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004599 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006989 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004953 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006144 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008587 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.011869 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004630 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005611 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005444 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004350 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.003882 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.003909 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005458 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004873 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.003774 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.015313 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006091 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005124 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004211 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003535 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003794 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.011896 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.005518 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005767 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007187 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004210 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004006 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.003445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8758 % Double Excitation Contribution (+/-): 0.1932 % / 0.9310 % ||T1||/||T2|| : 9.3783 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 | 18 | | 0.676466 | | 7 2 | 1 1 | 10 | | -0.676466 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.028772 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.028772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3941 % Double Excitation Contribution (+/-): 0.2154 % / 6.3906 % ||T1||/||T2|| : 3.7600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.955321 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.145339 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.056043 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.145339 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.056043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.193281 Printed all double excitations greater than 0.051404 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -107.9957610332400719 Iter. 1: Coupled cluster CC3 energy : -108.0045895910431710 Iter. 2: Coupled cluster CC3 energy : -108.0047389624277372 Iter. 3: Coupled cluster CC3 energy : -108.0048821576344551 Iter. 4: Coupled cluster CC3 energy : -108.0048881108475456 Iter. 5: Coupled cluster CC3 energy : -108.0048857498970420 Iter. 6: Coupled cluster CC3 energy : -108.0048862034284980 Iter. 7: Coupled cluster CC3 energy : -108.0048862213169940 Iter. 8: Coupled cluster CC3 energy : -108.0048862173978677 CC3 energy converged to within 0.10D-07 is -108.004886217398 Final 2-norm of the CC vector function: 3.58045682D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.6387066253 Total RSTAR energy: -107.9957610332 Total CC3 energy: -108.0048862174 +--------------------------------------------+ ! 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: 13845 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= 0.819271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7280369863 19.8108941522 2 0.7452281753 20.2786902027 3 0.8173291555 22.2406576766 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.276849231138684 @@ 1 2 -107.259658042077660 @@ 1 3 -107.187557061885641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5419 % Double Excitation Contribution : 5.4581 % ||T1||/||T2|| : 4.1619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.585576 | | 1 1 | 2 3 | 28 | | 0.303339 | | 5 5 | 1 2 | 68 | | 0.708132 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052339 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.046895 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.046895 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.051529 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.051529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194465 Printed all double excitations greater than 0.046725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1484 % Double Excitation Contribution : 4.8516 % ||T1||/||T2|| : 4.4285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.754845 | | 5 5 | 1 2 | 68 | | 0.580623 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.056284 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.089536 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.050867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.195088 Printed all double excitations greater than 0.044053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9187 % Double Excitation Contribution : 6.0813 % ||T1||/||T2|| : 3.9299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.902217 | | 5 5 | 1 2 | 68 | | -0.294896 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.088489 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.053089 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.049613 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.063773 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.056621 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.063773 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.056621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.193823 Printed all double excitations greater than 0.049320 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= 0.817329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.728035 19.810833 2 0.745226 20.278641 3 0.817328 22.240618 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.187558527098304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5418 % Double Excitation Contribution : 5.4582 % ||T1||/||T2|| : 4.1619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.585603 | | 1 1 | 2 3 | 28 | | 0.303335 | | 5 5 | 1 2 | 68 | | 0.708112 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052338 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.046894 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.046894 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.051531 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.051531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194465 Printed all double excitations greater than 0.046725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1484 % Double Excitation Contribution : 4.8516 % ||T1||/||T2|| : 4.4285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.754838 | | 5 5 | 1 2 | 68 | | 0.580631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.056283 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.089536 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.050867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.195088 Printed all double excitations greater than 0.044053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9188 % Double Excitation Contribution : 6.0812 % ||T1||/||T2|| : 3.9299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.902218 | | 5 5 | 1 2 | 68 | | -0.294892 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.088489 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.053090 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.049613 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.063773 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.056621 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.063773 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.056621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.193823 Printed all double excitations greater than 0.049320 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= 0.745226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.728042 19.811036 2 0.745221 20.278501 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.259664999813381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5669 % Double Excitation Contribution : 5.4331 % ||T1||/||T2|| : 4.1720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.585405 | | 1 1 | 2 3 | 28 | | 0.303370 | | 5 5 | 1 2 | 68 | | 0.708428 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052186 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.046739 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.046739 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.051343 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.051343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194491 Printed all double excitations greater than 0.046618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1677 % Double Excitation Contribution : 4.8323 % ||T1||/||T2|| : 4.4378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.755597 | | 5 5 | 1 2 | 68 | | 0.579909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.056122 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.089240 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.050772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195108 Printed all double excitations greater than 0.043965 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.728042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.728046 19.811127 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.276840665296646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5724 % Double Excitation Contribution : 5.4276 % ||T1||/||T2|| : 4.1742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.585436 | | 1 1 | 2 3 | 28 | | 0.303381 | | 5 5 | 1 2 | 68 | | 0.708436 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052150 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.046704 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.046704 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.051306 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.051306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046595 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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= 0.807072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6427801618 17.4909379459 2 0.7140091254 19.4291766395 3 0.8053890638 21.9157512539 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.362106055576930 @@ 1 2 -107.290877092042933 @@ 1 3 -107.199497153587089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1750 % Double Excitation Contribution (+/-): 0.2505 % / 0.5745 % ||T1||/||T2|| : 10.9640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.702882 | | 1 1 | 2 3 | 28 | | 0.211644 | | 5 5 | 1 2 | 68 | | 0.649804 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.019833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2482 % Double Excitation Contribution (+/-): 0.4015 % / 1.3503 % ||T1||/||T2|| : 7.4889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.659022 | | 1 1 | 2 3 | 28 | | -0.424393 | | 5 5 | 1 2 | 68 | | -0.598012 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.039234 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.027453 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.027453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198240 Printed all double excitations greater than 0.026471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9776 % Double Excitation Contribution (+/-): 0.4468 % / 1.5756 % ||T1||/||T2|| : 6.9604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.867840 | | 5 5 | 1 2 | 68 | | -0.435504 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.044208 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.031299 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.031299 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.029614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028442 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= 0.805389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642778 17.490893 2 0.714005 19.429069 3 0.805385 21.915632 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.199501518211946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1750 % Double Excitation Contribution (+/-): 0.2505 % / 0.5745 % ||T1||/||T2|| : 10.9640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.702885 | | 1 1 | 2 3 | 28 | | 0.211642 | | 5 5 | 1 2 | 68 | | 0.649802 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.019833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2482 % Double Excitation Contribution (+/-): 0.4015 % / 1.3503 % ||T1||/||T2|| : 7.4888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.659021 | | 1 1 | 2 3 | 28 | | -0.424387 | | 5 5 | 1 2 | 68 | | -0.598017 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.039234 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.027453 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.027453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198240 Printed all double excitations greater than 0.026471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9776 % Double Excitation Contribution (+/-): 0.4468 % / 1.5756 % ||T1||/||T2|| : 6.9604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.867844 | | 5 5 | 1 2 | 68 | | -0.435497 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.044208 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.031299 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.031299 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.029614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028442 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= 0.714005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642761 17.490426 2 0.713997 19.428848 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.290889169915431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1785 % Double Excitation Contribution (+/-): 0.2490 % / 0.5725 % ||T1||/||T2|| : 10.9879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.702826 | | 1 1 | 2 3 | 28 | | 0.211687 | | 5 5 | 1 2 | 68 | | 0.649887 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.019733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2588 % Double Excitation Contribution (+/-): 0.3990 % / 1.3422 % ||T1||/||T2|| : 7.5122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.659286 | | 1 1 | 2 3 | 28 | | -0.424329 | | 5 5 | 1 2 | 68 | | -0.597855 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.039026 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.027349 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.027349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026391 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.642761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642748 17.490060 Converged root to diff. 0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.362138318406039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1807 % Double Excitation Contribution (+/-): 0.2480 % / 0.5712 % ||T1||/||T2|| : 11.0028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.702857 | | 1 1 | 2 3 | 28 | | 0.211671 | | 5 5 | 1 2 | 68 | | 0.649883 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.019678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018103 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.947293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6354018265 17.2901632288 2 0.7200791233 19.5943496859 3 0.9439303522 25.6856514812 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.369484390890548 @@ 2 2 -107.284807094091065 @@ 2 3 -107.060955865196050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7141 % Double Excitation Contribution : 5.2859 % ||T1||/||T2|| : 4.2330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.958753 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.058084 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.090311 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061688 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.061435 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.055383 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194642 Printed all double excitations greater than 0.045982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4561 % Double Excitation Contribution : 5.5439 % ||T1||/||T2|| : 4.1277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.966610 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.055497 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.100848 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.058501 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055023 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.060390 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055498 | | 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.047746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194377 Printed all double excitations greater than 0.047091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9260 % Double Excitation Contribution : 5.0740 % ||T1||/||T2|| : 4.3253 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 | 22 | | 0.966550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.056522 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.059597 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.073393 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.056266 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053497 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.050712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045051 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= 0.943930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635401 17.290142 2 0.720077 19.594293 3 0.943930 25.685638 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.060956372265053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7141 % Double Excitation Contribution : 5.2859 % ||T1||/||T2|| : 4.2330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.958753 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.058084 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.090311 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061688 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.061435 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.055383 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194642 Printed all double excitations greater than 0.045982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4561 % Double Excitation Contribution : 5.5439 % ||T1||/||T2|| : 4.1277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.966610 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.055497 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.100848 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.058501 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055023 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.060391 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055498 | | 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.047746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194377 Printed all double excitations greater than 0.047091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9260 % Double Excitation Contribution : 5.0740 % ||T1||/||T2|| : 4.3253 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 | 22 | | 0.966549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.056522 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.059597 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.073393 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.056266 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053497 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.050712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045051 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= 0.720077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635425 17.290806 2 0.720078 19.594321 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.284808159009344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7743 % Double Excitation Contribution : 5.2257 % ||T1||/||T2|| : 4.2586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.959093 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057438 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.089544 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061449 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.060838 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.055136 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5357 % Double Excitation Contribution : 5.4643 % ||T1||/||T2|| : 4.1594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.967019 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.054891 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.099670 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.057994 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.054793 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.059825 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055249 | | 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.047358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194459 Printed all double excitations greater than 0.046752 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.635425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635436 17.291081 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.369450675775212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7944 % Double Excitation Contribution : 5.2056 % ||T1||/||T2|| : 4.2673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.959207 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057224 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.089289 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061366 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.060645 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.055053 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194725 Printed all double excitations greater than 0.045631 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.933001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5477702404 14.9055864695 2 0.7041230117 19.1601618034 3 0.9303053054 25.3148950966 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.457115977026888 @@ 2 2 -107.300763205662335 @@ 2 3 -107.074580912041455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9434 % Double Excitation Contribution (+/-): 0.1864 % / 0.8702 % ||T1||/||T2|| : 9.6770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.953601 | | 6 5 | 2 2 | 47 | | -0.257671 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022061 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023287 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.029120 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.026784 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.027999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4253 % Double Excitation Contribution (+/-): 0.3384 % / 1.2363 % ||T1||/||T2|| : 7.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.978870 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.028314 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030275 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030550 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027281 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030309 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027610 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3964 % Double Excitation Contribution (+/-): 0.3973 % / 1.2063 % ||T1||/||T2|| : 7.8332 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 | 22 | | 0.969896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.025838 | | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.028605 | | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.029599 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028506 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.033049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025327 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= 0.930305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547768 14.905516 2 0.704118 19.160015 3 0.930301 25.314780 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.074585156051015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9434 % Double Excitation Contribution (+/-): 0.1864 % / 0.8702 % ||T1||/||T2|| : 9.6770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.953601 | | 6 5 | 2 2 | 47 | | -0.257671 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022061 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023287 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.029120 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.026784 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.027999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4253 % Double Excitation Contribution (+/-): 0.3384 % / 1.2363 % ||T1||/||T2|| : 7.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.978870 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.028314 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030275 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030550 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027281 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030309 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027610 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3964 % Double Excitation Contribution (+/-): 0.3973 % / 1.2063 % ||T1||/||T2|| : 7.8333 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 | 22 | | 0.969896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.025838 | | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.028606 | | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.029599 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028506 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.033049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025327 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= 0.704118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547775 14.905711 2 0.704099 19.159495 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.300787704124517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9537 % Double Excitation Contribution (+/-): 0.1847 % / 0.8616 % ||T1||/||T2|| : 9.7248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.953695 | | 6 5 | 2 2 | 47 | | -0.257446 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021805 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023203 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.028881 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.026681 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.027756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4472 % Double Excitation Contribution (+/-): 0.3334 % / 1.2195 % ||T1||/||T2|| : 7.9623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.978951 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.028014 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.029917 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030291 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027174 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030038 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027495 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024923 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547788 14.906079 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.457097867919714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9601 % Double Excitation Contribution (+/-): 0.1837 % / 0.8562 % ||T1||/||T2|| : 9.7553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.953761 | | 6 5 | 2 2 | 47 | | -0.257315 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021658 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023151 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.028728 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.026611 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.027597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020395 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.947293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6354018265 17.2901632288 2 0.7200791233 19.5943496859 3 0.9439303522 25.6856514812 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.369484390890563 @@ 3 2 -107.284807094091065 @@ 3 3 -107.060955865196078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7141 % Double Excitation Contribution : 5.2859 % ||T1||/||T2|| : 4.2330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.958753 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.058084 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.061435 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.055383 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.090311 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061688 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194642 Printed all double excitations greater than 0.045982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4561 % Double Excitation Contribution : 5.5439 % ||T1||/||T2|| : 4.1277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.966610 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.055497 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.100848 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.060390 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055498 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.058501 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055023 | | 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.047746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194377 Printed all double excitations greater than 0.047091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9260 % Double Excitation Contribution : 5.0740 % ||T1||/||T2|| : 4.3253 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 | 25 | | 0.966550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.059597 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.056266 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.073393 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.056522 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053497 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.050712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045051 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= 0.943930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635401 17.290142 2 0.720077 19.594293 3 0.943930 25.685638 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.060956372265068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7141 % Double Excitation Contribution : 5.2859 % ||T1||/||T2|| : 4.2330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.958753 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.058084 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.061435 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.055383 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.090311 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061688 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194642 Printed all double excitations greater than 0.045982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4561 % Double Excitation Contribution : 5.5439 % ||T1||/||T2|| : 4.1277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.966610 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.055497 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.100848 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.060391 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055498 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.058501 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055023 | | 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.047746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194377 Printed all double excitations greater than 0.047091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9260 % Double Excitation Contribution : 5.0740 % ||T1||/||T2|| : 4.3253 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 | 25 | | 0.966549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.059597 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.056266 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.073393 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.056522 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053497 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.050712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045051 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= 0.720077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635425 17.290806 2 0.720078 19.594321 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.284808159009344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7743 % Double Excitation Contribution : 5.2257 % ||T1||/||T2|| : 4.2586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.959093 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057438 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.060838 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.055136 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.089544 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061449 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5357 % Double Excitation Contribution : 5.4643 % ||T1||/||T2|| : 4.1594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.967019 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.054891 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.099670 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.059825 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055249 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.057994 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.054793 | | 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.047358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194459 Printed all double excitations greater than 0.046752 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.635425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635436 17.291081 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.369450675775227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7944 % Double Excitation Contribution : 5.2056 % ||T1||/||T2|| : 4.2673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.959207 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057224 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.060645 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.055053 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.089289 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061366 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194725 Printed all double excitations greater than 0.045631 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.933001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5477702404 14.9055864695 2 0.7041230117 19.1601618034 3 0.9303053054 25.3148950966 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.457115977026902 @@ 3 2 -107.300763205662335 @@ 3 3 -107.074580912041469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9434 % Double Excitation Contribution (+/-): 0.1864 % / 0.8702 % ||T1||/||T2|| : 9.6770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.953601 | | 7 5 | 2 2 | 47 | | -0.257671 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022061 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.029120 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.026784 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023287 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.027999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4253 % Double Excitation Contribution (+/-): 0.3384 % / 1.2363 % ||T1||/||T2|| : 7.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.978870 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.028314 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030275 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030309 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027610 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030550 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027281 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3964 % Double Excitation Contribution (+/-): 0.3973 % / 1.2063 % ||T1||/||T2|| : 7.8332 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 | 25 | | 0.969896 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028506 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.029599 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.025838 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.028605 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.033049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025327 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= 0.930305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547768 14.905516 2 0.704118 19.160015 3 0.930301 25.314780 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.074585156051029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9434 % Double Excitation Contribution (+/-): 0.1864 % / 0.8702 % ||T1||/||T2|| : 9.6770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.953601 | | 7 5 | 2 2 | 47 | | -0.257671 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022061 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.029120 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.026784 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023287 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.027999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4253 % Double Excitation Contribution (+/-): 0.3384 % / 1.2363 % ||T1||/||T2|| : 7.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.978870 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.028314 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030275 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030309 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027610 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030550 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027281 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3964 % Double Excitation Contribution (+/-): 0.3973 % / 1.2063 % ||T1||/||T2|| : 7.8333 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 | 25 | | 0.969896 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028506 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.029599 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.025838 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.028606 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.033049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025327 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= 0.704118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547775 14.905711 2 0.704099 19.159495 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.300787704124517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9537 % Double Excitation Contribution (+/-): 0.1847 % / 0.8616 % ||T1||/||T2|| : 9.7248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.953695 | | 7 5 | 2 2 | 47 | | -0.257446 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021805 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.028881 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.026681 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023203 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.027756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4472 % Double Excitation Contribution (+/-): 0.3334 % / 1.2195 % ||T1||/||T2|| : 7.9623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.978951 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.028014 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.029917 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030038 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027495 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030291 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027174 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024923 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547788 14.906079 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.457097867919714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9601 % Double Excitation Contribution (+/-): 0.1837 % / 0.8562 % ||T1||/||T2|| : 9.7553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.953761 | | 7 5 | 2 2 | 47 | | -0.257315 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021658 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.028728 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.026611 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023151 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.027597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020395 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.210202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9492765983 25.8311302370 2 0.9523792096 25.9155565856 3 1.1347334329 30.8776674175 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.055609619131459 @@ 4 2 -107.052507007811187 @@ 4 3 -106.870152784536927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2523 % Double Excitation Contribution : 4.7477 % ||T1||/||T2|| : 4.4792 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 | 17 | | 0.688772 | | 3 2 | 1 1 | 10 | | 0.688772 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.046135 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049913 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047370 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.046135 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047370 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195195 Printed all double excitations greater than 0.043578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1466 % Double Excitation Contribution : 4.8534 % ||T1||/||T2|| : 4.4276 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 | 17 | | 0.688417 | | 3 2 | 1 1 | 10 | | -0.688417 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.045445 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195086 Printed all double excitations greater than 0.044061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3690 % Double Excitation Contribution : 93.6310 % ||T1||/||T2|| : 0.2608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.244004 | | 8 5 | 1 2 | 27 | | -0.061572 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.643650 | | 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.195359 | | 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.195359 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.591156 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.194297 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.194297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.050474 Printed all double excitations greater than 0.193526 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.134733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949317 25.832238 2 0.952418 25.916617 3 1.136560 30.927374 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.136560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949317 25.832242 2 0.952418 25.916622 3 1.136517 30.926199 Converged root to diff. 0.000043 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.868369268773066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2793 % Double Excitation Contribution : 4.7207 % ||T1||/||T2|| : 4.4926 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 | 17 | | 0.688869 | | 3 2 | 1 1 | 10 | | 0.688869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.045923 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049756 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047213 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045923 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047213 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195222 Printed all double excitations greater than 0.043454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1753 % Double Excitation Contribution : 4.8247 % ||T1||/||T2|| : 4.4415 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 | 17 | | 0.688521 | | 3 2 | 1 1 | 10 | | -0.688521 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.045238 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195116 Printed all double excitations greater than 0.043930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6016 % Double Excitation Contribution : 93.3984 % ||T1||/||T2|| : 0.2659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.248701 | | 8 5 | 1 2 | 27 | | -0.061595 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.642729 | | 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.195654 | | 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.195654 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.589712 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.194557 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.194557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.051387 Printed all double excitations greater than 0.193286 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= 0.952418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949419 25.834994 2 0.952514 25.919228 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.052372068043184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3386 % Double Excitation Contribution : 4.6614 % ||T1||/||T2|| : 4.5225 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 | 17 | | 0.689082 | | 3 2 | 1 1 | 10 | | 0.689082 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.045467 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049419 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046873 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045467 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046873 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2386 % Double Excitation Contribution : 4.7614 % ||T1||/||T2|| : 4.4724 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 | 17 | | 0.688750 | | 3 2 | 1 1 | 10 | | -0.688750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.044793 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.044793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.043641 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.949419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.949419 25.834992 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.055467685690019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3386 % Double Excitation Contribution : 4.6614 % ||T1||/||T2|| : 4.5225 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 | 17 | | 0.689082 | | 3 2 | 1 1 | 10 | | 0.689082 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.045467 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049419 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046873 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045467 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046873 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043181 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.213769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9359070853 25.4673272838 2 0.9539908840 25.9594124770 3 1.2126107623 32.9968173491 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.068979132064086 @@ 4 2 -107.050895333409329 @@ 4 3 -106.792275455132184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5844 % Double Excitation Contribution (+/-): 0.3082 % / 1.1074 % ||T1||/||T2|| : 8.3452 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 | 17 | | 0.699753 | | 3 2 | 1 1 | 10 | | 0.699753 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004985 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004985 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007684 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006204 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005739 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004998 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005331 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009523 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006187 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006562 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005996 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009996 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005137 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009864 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.016823 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011954 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005331 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009523 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006562 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006187 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006204 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005739 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007684 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004998 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006898 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008502 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006898 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.011630 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.015408 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006438 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007281 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005996 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009996 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.016823 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005137 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009864 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011954 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.011630 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.015408 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.007281 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006438 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.013664 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023786 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012989 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.013859 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005959 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005821 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007085 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008931 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020561 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006265 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.016092 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.022058 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.008192 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.011677 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.005158 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004967 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005351 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005945 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006711 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004783 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007057 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018412 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007707 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005608 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006759 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008558 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007650 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004967 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005351 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005945 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006711 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004783 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013664 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023786 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012989 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013859 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005959 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005821 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007085 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008931 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018412 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007650 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020561 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.016092 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.022058 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008192 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011677 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005158 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007707 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005608 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006759 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006265 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007057 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008558 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004769 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004859 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017613 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012988 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004769 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004859 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017613 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012988 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006988 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006988 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005354 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005056 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.005597 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005354 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005056 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005354 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005597 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.004759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4502 % Double Excitation Contribution (+/-): 0.3200 % / 1.2298 % ||T1||/||T2|| : 7.9703 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 | 17 | | 0.700288 | | 3 2 | 1 1 | 10 | | -0.700288 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008640 | | 3 2 1 1 | 1 1 3 2 | 15 8 | (-) 386 | 0.005144 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005951 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (-) 750 | 0.005144 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005384 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005384 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007895 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006537 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.006005 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | 0.005134 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007895 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | -0.005134 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006761 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010959 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | 0.005378 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.010314 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.018566 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.012843 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007895 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005134 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006537 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.006005 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007895 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.005134 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.005556 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005046 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012577 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016498 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006949 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007492 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006761 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010959 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018566 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005378 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.010314 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.012843 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012577 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.016498 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.007492 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006949 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006065 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.013424 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.023957 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012839 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.013861 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006065 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005912 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.007014 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008862 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006065 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023618 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006388 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.015953 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.022157 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.008091 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.011656 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005250 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005936 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005288 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005450 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005936 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006815 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.007238 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020127 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.007812 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005548 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006687 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005936 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009755 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.007504 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005288 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005450 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005936 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006815 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013424 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023957 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012839 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013861 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006065 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005912 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007014 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008862 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020127 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007504 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023618 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015953 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.022157 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008091 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011656 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005250 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007812 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005548 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006687 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006388 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007238 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009755 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005250 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005250 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005012 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018019 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.013510 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.005012 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018019 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.013510 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007303 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007303 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.006208 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005024 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.005884 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.006929 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005024 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006208 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005884 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.004980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2416 % Double Excitation Contribution (+/-): 0.2894 % / 1.4691 % ||T1||/||T2|| : 7.4746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.985998 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.032279 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.032279 | | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.030519 | | 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.027220 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.028997 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.030519 | | 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.027220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198234 Printed all double excitations greater than 0.026521 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.212611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.935905 25.467277 2 0.953989 25.959362 3 1.212609 32.996781 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.792276789497322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5844 % Double Excitation Contribution (+/-): 0.3082 % / 1.1074 % ||T1||/||T2|| : 8.3452 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 | 17 | | 0.699753 | | 3 2 | 1 1 | 10 | | 0.699753 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004985 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004985 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007684 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006204 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005739 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004998 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005331 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009523 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006187 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006562 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005996 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009996 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005137 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009864 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.016823 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011954 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005331 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009523 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006562 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006187 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006204 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005739 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007684 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004998 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006898 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008502 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006898 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.011630 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.015408 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006438 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007281 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005996 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009996 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.016823 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005137 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009864 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011954 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.011630 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.015408 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.007281 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006438 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.013664 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023786 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012989 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.013859 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005959 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005821 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007085 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008931 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020561 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006265 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.016092 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.022058 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.008192 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.011677 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.005158 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004967 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005351 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005945 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006711 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004783 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007057 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018412 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007707 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005608 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006759 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008558 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007650 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004967 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005351 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005945 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006711 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004783 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013664 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023786 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012989 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013859 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005959 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005821 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007085 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008931 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018412 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007650 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020561 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.016092 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.022058 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008192 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011677 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005158 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007707 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005608 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006759 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006265 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007057 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008558 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004769 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004859 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017613 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012988 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004769 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004859 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017613 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012988 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006988 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006988 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005354 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005056 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.005597 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005354 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005056 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005354 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005597 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.004759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4502 % Double Excitation Contribution (+/-): 0.3200 % / 1.2298 % ||T1||/||T2|| : 7.9703 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 | 17 | | 0.700288 | | 3 2 | 1 1 | 10 | | -0.700288 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008640 | | 3 2 1 1 | 1 1 3 2 | 15 8 | (-) 386 | 0.005144 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005951 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (-) 750 | 0.005144 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005384 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005384 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007895 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006537 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.006005 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | 0.005134 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007895 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | -0.005134 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006761 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010959 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | 0.005378 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.010314 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.018566 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.012843 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007895 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005134 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006537 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.006005 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007895 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.005134 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.005556 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005046 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012577 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016498 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006949 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007492 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006761 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010959 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018566 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005378 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.010314 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.012843 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012577 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.016498 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.007492 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006949 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006065 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.013424 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.023957 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012839 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.013861 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006065 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005912 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.007014 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008862 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006065 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023618 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006388 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.015953 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.022157 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.008091 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.011656 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005250 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005936 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005288 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005450 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005936 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006815 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.007238 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020127 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.007812 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005548 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006687 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005936 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009755 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.007504 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005288 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005450 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005936 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006815 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013424 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023957 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012839 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013861 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006065 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005912 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007014 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008862 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020127 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007504 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023618 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015953 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.022157 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008091 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011656 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005250 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007812 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005548 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006687 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006388 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007238 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009755 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005250 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005250 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005012 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018019 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.013510 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.005012 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018019 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.013510 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007303 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007303 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.006208 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005024 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.005884 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.006929 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005024 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006208 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005884 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.004980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2416 % Double Excitation Contribution (+/-): 0.2894 % / 1.4691 % ||T1||/||T2|| : 7.4746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.985998 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.032279 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.032279 | | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.030519 | | 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.027220 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.028997 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.030519 | | 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.027220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198234 Printed all double excitations greater than 0.026521 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= 0.953989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.936001 25.469870 2 0.954131 25.963228 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= 0.954131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.936001 25.469875 2 0.954131 25.963233 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.050754947275621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6131 % Double Excitation Contribution (+/-): 0.3013 % / 1.0856 % ||T1||/||T2|| : 8.4322 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 | 17 | | 0.699851 | | 3 2 | 1 1 | 10 | | 0.699851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004972 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004972 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007650 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006088 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005658 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004996 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005307 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009484 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006184 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006537 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005943 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009953 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005121 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009838 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.016509 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011828 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005307 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009484 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006537 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006184 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006088 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005658 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007650 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004996 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006856 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008444 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006856 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.011401 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.015181 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006381 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007158 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005943 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009953 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.016509 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005121 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009838 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011828 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.011401 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.015181 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.007158 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006381 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.013430 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023441 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012761 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.013650 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005926 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005795 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007076 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008916 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020316 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006251 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.015804 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.021747 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.008110 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.011596 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.005137 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004962 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005293 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005924 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006693 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004774 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007050 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018190 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007680 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005602 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006755 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008541 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007641 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004962 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005293 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005924 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006693 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004774 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013430 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023441 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012761 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013650 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005926 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005795 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007076 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008916 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018190 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007641 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020316 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015804 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.021747 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008110 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011596 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005137 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007680 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005602 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006755 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006251 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007050 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008541 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004748 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004851 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017280 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012842 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004748 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004851 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017280 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012842 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006971 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006971 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005317 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.004995 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.005560 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005336 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.004995 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005317 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005560 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.004711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4827 % Double Excitation Contribution (+/-): 0.3127 % / 1.2046 % ||T1||/||T2|| : 8.0565 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 | 17 | | 0.700403 | | 3 2 | 1 1 | 10 | | -0.700403 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008613 | | 3 2 1 1 | 1 1 3 2 | 15 8 | (-) 386 | 0.005084 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005881 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (-) 750 | 0.005084 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005366 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005366 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007863 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006412 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005920 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | 0.005133 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007863 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | -0.005133 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006708 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010913 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | 0.005358 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.010287 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.018210 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.012701 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007863 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005133 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006412 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005920 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007863 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.005133 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.005496 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005024 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012347 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016239 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006888 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007364 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006708 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010913 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018210 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005358 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.010287 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.012701 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012347 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.016239 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.007364 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006888 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006027 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.013174 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.023600 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012599 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.013640 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006027 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005884 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.007004 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008847 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006027 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023355 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006372 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.015650 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.021835 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.008005 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.011575 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005228 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005913 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005286 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005394 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005913 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006798 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.007228 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.019889 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.007784 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005541 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006684 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005913 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009733 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.007494 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005286 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005394 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005913 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006798 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013174 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023600 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012599 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013640 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006027 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005884 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007004 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008847 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.019889 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007494 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023355 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015650 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.021835 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008005 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011575 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005228 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007784 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005541 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006684 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006372 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007228 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009733 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005228 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005228 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.004982 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017640 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.013335 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004982 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.017640 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.013335 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007281 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007281 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.006167 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004972 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.005845 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.006906 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.004972 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006167 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005845 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.004927 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.936001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.936007 25.470048 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.068879139346279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6146 % Double Excitation Contribution (+/-): 0.3009 % / 1.0844 % ||T1||/||T2|| : 8.4370 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 | 17 | | 0.699857 | | 3 2 | 1 1 | 10 | | 0.699857 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004972 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004972 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007647 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006082 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005653 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004996 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005305 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009481 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006184 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006534 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005939 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009948 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005121 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009836 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.016498 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011825 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005305 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009481 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006534 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006184 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006082 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005653 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007647 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004996 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006852 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008438 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006852 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.011392 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.015172 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006380 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007152 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005939 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009948 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.016498 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005121 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009836 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011825 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.011392 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.015172 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.007152 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006380 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.013418 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023423 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012748 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.013639 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005924 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005792 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007076 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008916 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020297 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006250 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.015791 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.021732 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.008103 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.011589 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.005135 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004962 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005286 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005922 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006690 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004773 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007049 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018173 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007679 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005601 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006755 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008540 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007640 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004962 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005286 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005922 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006690 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004773 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013418 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023423 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012748 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013639 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005924 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005792 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007076 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008916 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018173 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007640 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020297 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015791 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.021732 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008103 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011589 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005135 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007679 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005601 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006755 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006250 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007049 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008540 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004747 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004850 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017266 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012837 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004747 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004850 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017266 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012837 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006972 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006972 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005313 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.004993 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.005557 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005335 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.004993 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005313 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005557 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.004708 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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= 0.804830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6968756471 18.9629509800 2 0.7291161022 19.8402583913 3 0.8035330842 21.8652474791 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.308010570291543 @@ 5 2 -107.275770115172591 @@ 5 3 -107.201353133214539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6925 % Double Excitation Contribution : 5.3075 % ||T1||/||T2|| : 4.2239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.890545 | | 5 1 | 1 3 | 29 | | 0.310824 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049271 | | 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.046315 | | 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.046315 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054988 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.109772 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.046520 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.046520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194620 Printed all double excitations greater than 0.046076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1124 % Double Excitation Contribution : 5.8876 % ||T1||/||T2|| : 3.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.298572 | | 1 5 | 2 2 | 73 | | 0.475957 | | 5 1 | 1 3 | 29 | | 0.788039 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.057815 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.063024 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.088595 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.054286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194023 Printed all double excitations greater than 0.048529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8689 % Double Excitation Contribution : 6.1311 % ||T1||/||T2|| : 3.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.843213 | | 5 1 | 1 3 | 29 | | -0.436628 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.062061 | | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.053013 | | 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.062061 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.053013 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.095507 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.057529 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.056852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193772 Printed all double excitations greater than 0.049522 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= 0.803533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696876 18.962949 2 0.729115 19.840241 3 0.803532 21.865229 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.201353827210639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6925 % Double Excitation Contribution : 5.3075 % ||T1||/||T2|| : 4.2239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.890545 | | 5 1 | 1 3 | 29 | | 0.310822 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049270 | | 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.046315 | | 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.046315 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054988 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.109772 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.046520 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.046520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194620 Printed all double excitations greater than 0.046076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1124 % Double Excitation Contribution : 5.8876 % ||T1||/||T2|| : 3.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.298568 | | 1 5 | 2 2 | 73 | | 0.475956 | | 5 1 | 1 3 | 29 | | 0.788041 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.057815 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.063024 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.088595 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.054286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194023 Printed all double excitations greater than 0.048529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8689 % Double Excitation Contribution : 6.1311 % ||T1||/||T2|| : 3.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.843214 | | 5 1 | 1 3 | 29 | | -0.436627 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.062061 | | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.053014 | | 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.062061 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.053014 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.095507 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.057529 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.056852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193772 Printed all double excitations greater than 0.049522 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= 0.729115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696896 18.963513 2 0.729127 19.840558 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.275759108689243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7135 % Double Excitation Contribution : 5.2865 % ||T1||/||T2|| : 4.2327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.890649 | | 5 1 | 1 3 | 29 | | 0.310902 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049198 | | 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.046248 | | 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.046248 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054909 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.109425 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.046392 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.046392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194642 Printed all double excitations greater than 0.045985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1388 % Double Excitation Contribution : 5.8612 % ||T1||/||T2|| : 4.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.298605 | | 1 5 | 2 2 | 73 | | 0.475979 | | 5 1 | 1 3 | 29 | | 0.788181 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.057610 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.062883 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.088342 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.054147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194050 Printed all double excitations greater than 0.048420 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696905 18.963759 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.307980888890043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7226 % Double Excitation Contribution : 5.2774 % ||T1||/||T2|| : 4.2366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.890706 | | 5 1 | 1 3 | 29 | | 0.310913 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049161 | | 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.046221 | | 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.046221 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054871 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.109283 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.046329 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.046329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.194651 Printed all double excitations greater than 0.045945 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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= 0.773468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6384780326 17.3738710550 2 0.7137948881 19.4233469464 3 0.7729328893 21.0325738199 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.366408184785016 @@ 5 2 -107.291091329326065 @@ 5 3 -107.231953328073459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1784 % Double Excitation Contribution (+/-): 0.1649 % / 0.6567 % ||T1||/||T2|| : 10.9873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.810753 | | 5 1 | 1 3 | 29 | | 0.513460 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009734 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005338 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008018 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011536 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004497 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006374 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.005141 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006905 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005402 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011536 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004497 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004236 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010270 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.003642 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009253 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.008079 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005160 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006995 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005641 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006520 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009824 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.017643 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009528 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017820 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004641 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005641 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005160 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006520 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009528 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017820 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004641 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009824 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.017643 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006995 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013887 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004587 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.008258 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.013390 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009779 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004876 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006283 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.009308 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005266 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006921 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004574 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.008804 | | 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003898 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007625 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013887 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004587 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006288 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008111 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004000 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004674 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.012741 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009927 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.011726 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004109 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008759 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.007502 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011768 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007077 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007900 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.009937 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005532 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.005214 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.006337 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005417 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004222 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006337 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004000 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004674 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.012741 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009927 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.011726 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004109 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008759 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.007502 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011768 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007077 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007900 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006337 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.009937 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005532 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.005214 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.006337 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005417 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004222 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005214 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.003626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4409 % Double Excitation Contribution (+/-): 0.2931 % / 1.2661 % ||T1||/||T2|| : 7.9459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.527053 | | 1 5 | 2 2 | 73 | | 0.549498 | | 5 1 | 1 3 | 29 | | 0.630486 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.030254 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1505 % Double Excitation Contribution (+/-): 0.2249 % / 0.6246 % ||T1||/||T2|| : 10.8032 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 | 43 | | -0.657752 | | 6 2 | 2 1 | 44 | | 0.236490 | | 7 3 | 1 1 | 51 | | -0.657752 | | 7 3 | 2 1 | 52 | | 0.236490 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.012217 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005752 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.013384 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.005840 | | 5 2 1 2 | 1 3 3 1 | 29 42 | (-) 3473 | -0.006846 | | 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | -0.004111 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003818 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.004512 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004500 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.005095 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.003858 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.008418 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012051 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.009059 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.011775 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.005061 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.007199 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.005092 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.005888 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.015642 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.006505 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004968 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004863 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.004512 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004500 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.005095 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | 0.003858 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.013384 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.005840 | | 5 3 1 3 | 5 4 1 1 | 5 50 | (-) 4121 | -0.006846 | | 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | -0.004111 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004968 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004863 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.008418 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012051 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.009059 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.011775 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.005061 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.007199 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.005092 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.005888 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.012751 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.012217 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004627 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007690 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003708 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005752 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.015642 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.006505 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003818 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009819 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.005354 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009819 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.005354 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004636 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004636 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.008457 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005901 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.004843 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004736 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.006024 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.007742 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004262 | | 2 2 5 1 | 6 1 2 2 | 54 8 | (-) 7243 | 0.003771 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003906 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008457 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004841 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.004843 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.009182 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007343 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006575 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003789 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008824 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.005343 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (+) 8281 | -0.006157 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.006354 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004024 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006547 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005225 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008824 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005343 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009819 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.005354 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009819 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.005354 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004636 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004636 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.005901 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.004736 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.006024 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.007742 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004262 | | 3 3 5 1 | 6 1 2 2 | 54 8 | (-) 10158 | 0.003771 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.008457 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003906 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008457 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.004843 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004841 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.004843 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008824 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005343 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.006547 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (+) 11355 | -0.006157 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.006354 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.009182 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007343 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006575 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003789 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008824 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.005343 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004024 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005225 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004500 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004500 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.012751 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007690 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003708 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.003687 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= 0.772933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638478 17.373858 2 0.713794 19.423318 3 0.772933 21.032564 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.231953702235785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1784 % Double Excitation Contribution (+/-): 0.1649 % / 0.6567 % ||T1||/||T2|| : 10.9873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.810753 | | 5 1 | 1 3 | 29 | | 0.513460 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009734 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005338 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008018 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011536 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004497 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006374 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.005141 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006905 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005402 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011536 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004497 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004236 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010270 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.003642 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009253 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.008079 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005160 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006995 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005641 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006520 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009824 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.017643 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009528 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017820 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004641 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005641 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005160 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006520 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009528 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017820 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004641 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009824 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.017643 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006995 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013887 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004587 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.008258 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.013390 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009779 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004876 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006283 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.009308 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005266 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006921 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004574 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.008804 | | 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003898 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007625 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013887 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004587 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006288 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008111 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004000 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004674 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.012741 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009927 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.011726 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004109 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008759 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.007502 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011768 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007077 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007900 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.009937 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005532 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.005214 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.006337 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005417 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004222 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006337 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004000 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004674 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.012741 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009927 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.011726 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004109 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008759 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.007502 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011768 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007077 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007900 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006337 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.009937 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005532 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.005214 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.006337 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005417 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004222 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005214 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.003626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4409 % Double Excitation Contribution (+/-): 0.2931 % / 1.2661 % ||T1||/||T2|| : 7.9459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.527052 | | 1 5 | 2 2 | 73 | | 0.549498 | | 5 1 | 1 3 | 29 | | 0.630487 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.030254 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1505 % Double Excitation Contribution (+/-): 0.2249 % / 0.6246 % ||T1||/||T2|| : 10.8032 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 | 43 | | -0.657752 | | 6 2 | 2 1 | 44 | | 0.236490 | | 7 3 | 1 1 | 51 | | -0.657752 | | 7 3 | 2 1 | 52 | | 0.236490 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.012217 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005752 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.013384 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.005840 | | 5 2 1 2 | 1 3 3 1 | 29 42 | (-) 3473 | -0.006846 | | 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | -0.004111 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003818 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.004512 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004500 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.005095 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.003858 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.008418 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012051 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.009059 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.011775 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.005061 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.007199 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.005092 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.005888 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.015642 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.006505 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004968 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004863 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.004512 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004500 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.005095 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | 0.003858 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.013384 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.005840 | | 5 3 1 3 | 5 4 1 1 | 5 50 | (-) 4121 | -0.006846 | | 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | -0.004111 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004968 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004863 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.008418 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012051 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.009059 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.011775 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.005061 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.007199 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.005092 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.005888 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.012751 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.012217 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004627 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007690 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003708 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005752 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.015642 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.006505 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003818 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009819 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.005354 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009819 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.005354 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004636 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004636 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.008457 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005901 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.004843 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004736 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.006024 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.007742 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004262 | | 2 2 5 1 | 6 1 2 2 | 54 8 | (-) 7243 | 0.003771 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003906 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008457 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004841 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.004843 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.009182 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007343 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006575 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003789 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008824 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.005343 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (+) 8281 | -0.006157 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.006354 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004024 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006547 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005225 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008824 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005343 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009819 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.005354 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009819 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.005354 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004636 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004636 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.005901 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.004736 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.006024 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.007742 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004262 | | 3 3 5 1 | 6 1 2 2 | 54 8 | (-) 10158 | 0.003771 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.008457 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003906 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008457 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.004843 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004841 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.004843 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008824 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005343 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.006547 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (+) 11355 | -0.006157 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.006354 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.009182 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007343 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006575 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003789 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008824 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.005343 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004024 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005225 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004500 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004500 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.012751 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007690 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003708 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.003687 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= 0.713794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638469 17.373627 2 0.713781 19.422967 Converged root to diff. 0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.291105291903321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1804 % Double Excitation Contribution (+/-): 0.1644 % / 0.6552 % ||T1||/||T2|| : 11.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.810707 | | 5 1 | 1 3 | 29 | | 0.513545 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009712 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005323 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008018 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011513 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004496 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006361 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.005133 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006901 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005400 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011513 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004496 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004235 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010249 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.003632 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009243 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.008077 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005160 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006996 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005637 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006517 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009806 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.017612 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009519 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017804 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004641 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005637 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005160 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006517 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009519 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017804 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004641 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009806 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.017612 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006996 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013863 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004586 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.008231 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.013369 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009774 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004872 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006281 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.009299 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005261 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006918 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004571 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.008785 | | 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003896 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007624 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013863 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004586 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006269 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008099 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.003997 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004668 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.012723 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009919 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.011700 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004108 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008750 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.007499 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011748 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007071 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007886 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.009918 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005525 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.005207 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.006330 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005414 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004220 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006330 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.003997 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004668 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.012723 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009919 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.011700 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004108 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008750 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.007499 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011748 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007071 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007886 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006330 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.009918 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005525 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.005207 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.006330 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005414 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004220 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005207 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.003621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4464 % Double Excitation Contribution (+/-): 0.2919 % / 1.2617 % ||T1||/||T2|| : 7.9602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.527197 | | 1 5 | 2 2 | 73 | | 0.549445 | | 5 1 | 1 3 | 29 | | 0.630457 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.030162 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024929 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.638469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638464 17.373495 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.366422007758814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1831 % Double Excitation Contribution (+/-): 0.1638 % / 0.6531 % ||T1||/||T2|| : 11.0185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.810726 | | 5 1 | 1 3 | 29 | | 0.513558 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009670 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005299 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008016 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011478 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004494 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006347 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.005124 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006898 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005398 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011478 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004494 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004233 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010213 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.003619 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009226 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.008075 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005155 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006992 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005632 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006513 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009780 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.017570 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009509 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017784 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004642 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005632 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005155 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006513 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009509 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017784 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004642 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009780 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.017570 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006992 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013831 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004585 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.008196 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.013344 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009770 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004859 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006280 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.009291 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005256 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006916 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004568 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.008754 | | 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003892 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007623 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013831 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004585 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006245 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008075 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.003995 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004661 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.012695 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009906 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.011661 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004106 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008733 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.007492 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011719 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007063 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007867 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.009890 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005514 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.005199 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.006322 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005410 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004219 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006322 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.003995 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004661 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.012695 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009906 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.011661 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004106 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008733 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.007492 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011719 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007063 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007867 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006322 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.009890 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005514 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.005199 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.006322 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005410 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004219 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005199 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.003615 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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= 0.995673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6157390593 16.7551121152 2 0.7012291362 19.0814154443 3 0.9917257708 26.9862309788 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.389147158114156 @@ 6 2 -107.303657081198736 @@ 6 3 -107.013160446646026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5572 % Double Excitation Contribution : 5.4428 % ||T1||/||T2|| : 4.1681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.935789 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.085368 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.056579 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.059488 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.052055 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.066067 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.056838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.194481 Printed all double excitations greater than 0.046660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0051 % Double Excitation Contribution : 4.9949 % ||T1||/||T2|| : 4.3612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.955600 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.052587 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.053288 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.057091 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.058284 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.069132 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.070974 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.052191 | | 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | 0.045907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194941 Printed all double excitations greater than 0.044699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1069 % Double Excitation Contribution : 5.8931 % ||T1||/||T2|| : 3.9961 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 | 25 | | 0.958729 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058184 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065050 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.056050 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.091997 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056585 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.059133 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.065517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194017 Printed all double excitations greater than 0.048552 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= 0.991726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615737 16.755057 2 0.701228 19.081377 3 0.991725 26.986218 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.013160905306279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5572 % Double Excitation Contribution : 5.4428 % ||T1||/||T2|| : 4.1681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.935789 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.085368 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.056579 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.059488 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.052055 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.066067 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.056838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.194481 Printed all double excitations greater than 0.046660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0051 % Double Excitation Contribution : 4.9949 % ||T1||/||T2|| : 4.3612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.955601 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.052587 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.053288 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.057091 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.058284 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.069132 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.070974 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.052191 | | 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | 0.045907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194941 Printed all double excitations greater than 0.044699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1069 % Double Excitation Contribution : 5.8931 % ||T1||/||T2|| : 3.9961 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 | 25 | | 0.958729 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058184 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065050 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.056050 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.091997 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056585 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.059133 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.065517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194017 Printed all double excitations greater than 0.048552 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= 0.701228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615736 16.755037 2 0.701240 19.081714 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.303646114376988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6415 % Double Excitation Contribution : 5.3585 % ||T1||/||T2|| : 4.2026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.936186 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.084459 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.055909 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.059185 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.051770 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065392 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.055904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0893 % Double Excitation Contribution : 4.9107 % ||T1||/||T2|| : 4.4004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.956037 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.052302 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.052980 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.056442 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.057570 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.068265 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.069963 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.051621 | | 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | 0.045704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195027 Printed all double excitations greater than 0.044320 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615740 16.755141 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.389146088065388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6626 % Double Excitation Contribution : 5.3374 % ||T1||/||T2|| : 4.2114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.936297 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.084239 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.055744 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.059112 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.051697 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065220 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.055674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.194589 Printed all double excitations greater than 0.046206 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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= 0.985869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5665975658 15.4179040551 2 0.6940224112 18.8853104827 3 0.9825908542 26.7376572557 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.438288651609952 @@ 6 2 -107.310863806154387 @@ 6 3 -107.022295363164758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8108 % Double Excitation Contribution (+/-): 0.2383 % / 0.9510 % ||T1||/||T2|| : 9.1153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.949236 | | 6 1 | 2 3 | 18 | | -0.261066 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.030237 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023352 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027428 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026732 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.025859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6208 % Double Excitation Contribution (+/-): 0.2174 % / 1.1618 % ||T1||/||T2|| : 8.4561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.981303 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.026845 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027064 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.029754 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.029474 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2283 % Double Excitation Contribution (+/-): 0.3945 % / 1.3772 % ||T1||/||T2|| : 7.4460 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 | 25 | | 0.962109 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.033356 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.028123 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.034931 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.036530 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.030673 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.033824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198220 Printed all double excitations greater than 0.026621 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= 0.982591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566593 15.417783 2 0.694017 18.885171 3 0.982585 26.737491 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.022301455220187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8108 % Double Excitation Contribution (+/-): 0.2383 % / 0.9510 % ||T1||/||T2|| : 9.1153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.949236 | | 6 1 | 2 3 | 18 | | -0.261066 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.030237 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023352 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027428 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026732 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.025859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6208 % Double Excitation Contribution (+/-): 0.2174 % / 1.1618 % ||T1||/||T2|| : 8.4561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.981303 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.026845 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027064 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.029754 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.029474 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2283 % Double Excitation Contribution (+/-): 0.3945 % / 1.3772 % ||T1||/||T2|| : 7.4460 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 | 25 | | 0.962109 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.033356 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.028123 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.034931 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.036530 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.030673 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.033824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198220 Printed all double excitations greater than 0.026621 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= 0.694017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566597 15.417900 2 0.693998 18.884646 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.310888224865579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8278 % Double Excitation Contribution (+/-): 0.2349 % / 0.9373 % ||T1||/||T2|| : 9.1821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.949362 | | 6 1 | 2 3 | 18 | | -0.260833 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.029913 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023245 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027289 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026446 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.025457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6429 % Double Excitation Contribution (+/-): 0.2141 % / 1.1430 % ||T1||/||T2|| : 8.5256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.981351 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.026707 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.026914 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.029429 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.029128 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023299 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.566597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566603 15.418048 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.438283346716304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8342 % Double Excitation Contribution (+/-): 0.2336 % / 0.9322 % ||T1||/||T2|| : 9.2075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.949418 | | 6 1 | 2 3 | 18 | | -0.260755 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.029794 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023203 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027236 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026347 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.025306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021595 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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= 0.995673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6157390593 16.7551121152 2 0.7012291362 19.0814154443 3 0.9917257708 26.9862309788 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.389147158114156 @@ 7 2 -107.303657081198736 @@ 7 3 -107.013160446646026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5572 % Double Excitation Contribution : 5.4428 % ||T1||/||T2|| : 4.1681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.935789 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.056579 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.085368 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.052055 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.059488 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.066067 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.056838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.194481 Printed all double excitations greater than 0.046660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0051 % Double Excitation Contribution : 4.9949 % ||T1||/||T2|| : 4.3612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.955600 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.053288 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.052587 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.058284 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.057091 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.069132 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.070974 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.052191 | | 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | 0.045907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194941 Printed all double excitations greater than 0.044699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1069 % Double Excitation Contribution : 5.8931 % ||T1||/||T2|| : 3.9961 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 | 28 | | 0.958729 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058184 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056585 | | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.059133 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.065517 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.056050 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065050 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.091997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194017 Printed all double excitations greater than 0.048552 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= 0.991726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615737 16.755057 2 0.701228 19.081377 3 0.991725 26.986218 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.013160905306307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5572 % Double Excitation Contribution : 5.4428 % ||T1||/||T2|| : 4.1681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.935789 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.056579 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.085368 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.052055 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.059488 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.066067 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.056838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.194481 Printed all double excitations greater than 0.046660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0051 % Double Excitation Contribution : 4.9949 % ||T1||/||T2|| : 4.3612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.955601 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.053288 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.052587 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.058284 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.057091 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.069132 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.070974 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.052191 | | 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | 0.045907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194941 Printed all double excitations greater than 0.044699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1069 % Double Excitation Contribution : 5.8931 % ||T1||/||T2|| : 3.9961 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 | 28 | | 0.958729 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058184 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056585 | | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.059133 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.065517 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.056050 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065050 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.091997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194017 Printed all double excitations greater than 0.048552 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= 0.701228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615736 16.755037 2 0.701240 19.081714 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.303646114376988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6415 % Double Excitation Contribution : 5.3585 % ||T1||/||T2|| : 4.2026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.936186 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.055909 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.084459 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.051770 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.059185 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065392 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.055904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0893 % Double Excitation Contribution : 4.9107 % ||T1||/||T2|| : 4.4004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.956037 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.052980 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.052302 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.057570 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.056442 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.068265 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.069963 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.051621 | | 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | 0.045704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195027 Printed all double excitations greater than 0.044320 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615740 16.755141 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.389146088065388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6626 % Double Excitation Contribution : 5.3374 % ||T1||/||T2|| : 4.2114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.936297 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.055744 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.084239 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.051697 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.059112 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065220 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.055674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.194589 Printed all double excitations greater than 0.046206 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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= 0.985869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5665975658 15.4179040551 2 0.6940224112 18.8853104827 3 0.9825908542 26.7376572557 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.438288651609952 @@ 7 2 -107.310863806154387 @@ 7 3 -107.022295363164787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8108 % Double Excitation Contribution (+/-): 0.2383 % / 0.9510 % ||T1||/||T2|| : 9.1153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.949236 | | 7 1 | 2 3 | 18 | | -0.261066 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.030237 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027428 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023352 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026732 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.025859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6208 % Double Excitation Contribution (+/-): 0.2174 % / 1.1618 % ||T1||/||T2|| : 8.4561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.981303 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027064 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.026845 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.029474 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.029754 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2283 % Double Excitation Contribution (+/-): 0.3945 % / 1.3772 % ||T1||/||T2|| : 7.4460 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 | 28 | | 0.962109 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.036530 | | 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.030673 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.033824 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.028123 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.033356 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.034931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198220 Printed all double excitations greater than 0.026621 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= 0.982591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566593 15.417783 2 0.694017 18.885171 3 0.982585 26.737491 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.022301455220202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8108 % Double Excitation Contribution (+/-): 0.2383 % / 0.9510 % ||T1||/||T2|| : 9.1153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.949236 | | 7 1 | 2 3 | 18 | | -0.261066 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.030237 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027428 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023352 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026732 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.025859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6208 % Double Excitation Contribution (+/-): 0.2174 % / 1.1618 % ||T1||/||T2|| : 8.4561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.981303 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027064 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.026845 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.029474 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.029754 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2283 % Double Excitation Contribution (+/-): 0.3945 % / 1.3772 % ||T1||/||T2|| : 7.4460 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 | 28 | | 0.962109 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.036530 | | 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.030673 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.033824 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.028123 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.033356 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.034931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198220 Printed all double excitations greater than 0.026621 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= 0.694017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566597 15.417900 2 0.693998 18.884646 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.310888224865579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8278 % Double Excitation Contribution (+/-): 0.2349 % / 0.9373 % ||T1||/||T2|| : 9.1821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.949362 | | 7 1 | 2 3 | 18 | | -0.260833 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.029913 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027289 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023245 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026446 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.025457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6429 % Double Excitation Contribution (+/-): 0.2141 % / 1.1430 % ||T1||/||T2|| : 8.5256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.981351 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.026914 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.026707 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.029128 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.029429 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023299 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.566597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566603 15.418048 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.438283346716304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8342 % Double Excitation Contribution (+/-): 0.2336 % / 0.9322 % ||T1||/||T2|| : 9.2075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.949418 | | 7 1 | 2 3 | 18 | | -0.260755 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.029794 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027236 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023203 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026347 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.025306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021595 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.215551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8321485711 22.6439144869 2 0.8338874704 22.6912323461 3 1.2132366573 33.0138488186 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.172737646337026 @@ 8 2 -107.170998746954396 @@ 8 3 -106.791649560125890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7399 % Double Excitation Contribution : 3.2601 % ||T1||/||T2|| : 5.4474 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 | 18 | | -0.669978 | | 7 2 | 1 1 | 10 | | 0.669978 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.037439 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.037439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.196713 Printed all double excitations greater than 0.036112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3803 % Double Excitation Contribution : 4.6197 % ||T1||/||T2|| : 4.5438 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 | 18 | | 0.669278 | | 7 2 | 1 1 | 10 | | 0.669278 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068723 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5593 % Double Excitation Contribution : 8.4407 % ||T1||/||T2|| : 3.2935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.951862 | +-----------------------------------------------------------------------------+ | 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.059191 | | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.075714 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.095303 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.075714 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.095303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191373 Printed all double excitations greater than 0.058106 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.213237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832148 22.643899 2 0.833888 22.691255 3 1.213240 33.013928 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -106.791646632524831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7399 % Double Excitation Contribution : 3.2601 % ||T1||/||T2|| : 5.4474 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 | 18 | | -0.669978 | | 7 2 | 1 1 | 10 | | 0.669978 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.037439 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.037439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.196713 Printed all double excitations greater than 0.036112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3803 % Double Excitation Contribution : 4.6197 % ||T1||/||T2|| : 4.5438 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 | 18 | | 0.669278 | | 7 2 | 1 1 | 10 | | 0.669278 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068723 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5593 % Double Excitation Contribution : 8.4407 % ||T1||/||T2|| : 3.2935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.951862 | +-----------------------------------------------------------------------------+ | 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.059191 | | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.075715 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.095303 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.075715 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.095303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191373 Printed all double excitations greater than 0.058106 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= 0.833888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832269 22.647189 2 0.834195 22.699606 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= 0.834195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832269 22.647190 2 0.834195 22.699603 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.170691145630954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7994 % Double Excitation Contribution : 3.2006 % ||T1||/||T2|| : 5.4994 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 | 18 | | -0.670216 | | 7 2 | 1 1 | 10 | | 0.670216 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.036795 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.036795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.035781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4992 % Double Excitation Contribution : 4.5008 % ||T1||/||T2|| : 4.6063 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 | 18 | | 0.669731 | | 7 2 | 1 1 | 10 | | 0.669731 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.066933 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.066933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042430 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.832269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832269 22.647186 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.172617410579079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7994 % Double Excitation Contribution : 3.2006 % ||T1||/||T2|| : 5.4994 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 | 18 | | -0.670216 | | 7 2 | 1 1 | 10 | | 0.670216 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.036795 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.036795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.035781 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.184514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8040125840 21.8782953316 2 0.8276159035 22.5205743293 3 1.1269288195 30.6652930846 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.200873633445923 @@ 8 2 -107.177270313864582 @@ 8 3 -106.877957397901639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1033 % Double Excitation Contribution (+/-): 0.2002 % / 0.6965 % ||T1||/||T2|| : 10.5126 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 | 18 | | 0.667505 | | 6 3 | 2 1 | 19 | | -0.214007 | | 7 2 | 1 1 | 10 | | 0.667505 | | 7 2 | 2 1 | 11 | | -0.214007 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005060 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004499 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004632 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004073 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004499 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010417 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004632 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005926 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004012 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005060 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004073 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009957 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005561 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006571 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005200 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004387 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007220 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005954 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006123 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008367 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003885 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004392 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.003805 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008262 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004039 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010408 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.006021 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005267 | | 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004476 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003948 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006351 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.006326 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005508 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008553 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004745 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006571 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005200 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009957 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005561 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004387 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008262 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007220 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004039 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005954 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006123 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.008367 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003885 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004392 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.003805 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004476 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006351 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.006326 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008553 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004745 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010408 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.006021 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005267 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003948 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005508 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004210 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005879 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005208 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004027 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.014243 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004892 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005760 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004394 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.009916 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.011989 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009022 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013371 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006430 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005065 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007624 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005225 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006434 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004614 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017865 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.014247 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.006261 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.006127 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007620 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004566 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006429 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005386 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004425 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004530 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006403 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009916 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.011989 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009022 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.013371 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006430 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005065 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.007624 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005225 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006434 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010417 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.014243 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004892 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005926 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005760 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004394 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004566 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004210 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005879 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005208 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004027 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017865 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006429 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005386 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004614 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004012 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.014247 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.006261 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006127 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007620 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004425 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004530 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.003788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5638 % Double Excitation Contribution (+/-): 0.2449 % / 1.1913 % ||T1||/||T2|| : 8.2841 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 | 18 | | 0.675442 | | 7 2 | 1 1 | 10 | | -0.675442 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.036130 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.036130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.0678 % Double Excitation Contribution (+/-): 0.8756 % / 68.0566 % ||T1||/||T2|| : 0.6713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.548356 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.525436 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.171033 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.525436 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.171033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.111477 Printed all double excitations greater than 0.166051 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.126929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804014 21.878344 2 0.827668 22.521991 3 1.128246 30.701125 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.128246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804016 21.878381 2 0.827669 22.522019 3 1.128224 30.700542 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -106.876662026040606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1060 % Double Excitation Contribution (+/-): 0.1994 % / 0.6945 % ||T1||/||T2|| : 10.5289 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 | 18 | | 0.667528 | | 6 3 | 2 1 | 19 | | -0.213961 | | 7 2 | 1 1 | 10 | | 0.667528 | | 7 2 | 2 1 | 11 | | -0.213961 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005057 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004493 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004627 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004072 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004493 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010381 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004627 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005922 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004010 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005057 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004072 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009947 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005561 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006563 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005199 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004386 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007206 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005945 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006114 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008362 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003883 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004385 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.003796 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008254 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004038 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010372 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.006010 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005263 | | 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004473 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003943 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006346 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.006321 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005506 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008545 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004744 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006563 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005199 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009947 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005561 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004386 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008254 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007206 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004038 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005945 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006114 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.008362 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003883 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004385 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.003796 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004473 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006346 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.006321 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008545 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004744 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010372 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.006010 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005263 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003943 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005506 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004205 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005874 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005202 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004023 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.014200 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004888 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005757 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004394 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.009877 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.011952 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008989 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013331 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006424 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005058 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007616 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005223 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006432 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004602 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017819 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.014205 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.006248 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.006123 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007616 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004551 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006424 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005384 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004423 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004517 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006388 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009877 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.011952 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008989 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.013331 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006424 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005058 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.007616 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005223 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006432 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010381 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.014200 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004888 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005922 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005757 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004394 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004551 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004205 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005874 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005202 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004023 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017819 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006424 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005384 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004602 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004010 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.014205 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.006248 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006123 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007616 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004423 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004517 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.003782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5704 % Double Excitation Contribution (+/-): 0.2438 % / 1.1859 % ||T1||/||T2|| : 8.3034 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 | 18 | | 0.675470 | | 7 2 | 1 1 | 10 | | -0.675470 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035965 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9107 % Double Excitation Contribution (+/-): 0.8663 % / 67.2230 % ||T1||/||T2|| : 0.6846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.556016 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.521874 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.170363 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.521874 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.170363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.112979 Printed all double excitations greater than 0.165032 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= 0.827669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804043 21.879131 2 0.827934 22.529220 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= 0.827934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804043 21.879136 2 0.827934 22.529225 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.176952424658225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1201 % Double Excitation Contribution (+/-): 0.1954 % / 0.6845 % ||T1||/||T2|| : 10.6138 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 | 18 | | 0.667593 | | 6 3 | 2 1 | 19 | | -0.213902 | | 7 2 | 1 1 | 10 | | 0.667593 | | 7 2 | 2 1 | 11 | | -0.213902 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005047 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004473 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004611 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004068 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004473 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010206 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004611 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005917 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004000 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005047 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004068 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009907 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005558 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006534 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005197 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004377 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007140 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005868 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006062 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008330 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003867 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004372 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008208 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004024 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010146 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005936 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005234 | | 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004462 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003918 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006325 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.006292 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005488 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008509 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004730 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006534 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005197 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009907 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005558 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004377 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008208 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007140 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004024 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005868 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006062 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.008330 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003867 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004372 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004462 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006325 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.006292 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008509 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004730 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010146 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005936 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005234 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003918 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005488 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004189 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005851 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005189 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004014 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.013986 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004875 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005752 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004392 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.009649 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.011732 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008794 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013091 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006384 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005032 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007579 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005217 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006426 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004571 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003756 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017587 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.013948 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.006187 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.006100 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007591 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004503 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006406 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005380 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004420 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004476 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006342 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009649 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.011732 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008794 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.013091 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006384 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005032 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.007579 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005217 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006426 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010206 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.013986 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004875 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005917 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005752 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004392 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004503 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004189 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005851 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005189 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004014 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017587 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006406 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005380 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004571 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003756 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004000 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.013948 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.006187 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006100 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007591 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004420 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004476 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.003752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6005 % Double Excitation Contribution (+/-): 0.2388 % / 1.1608 % ||T1||/||T2|| : 8.3936 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 | 18 | | 0.675602 | | 7 2 | 1 1 | 10 | | -0.675602 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035208 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023660 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.804043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804048 21.879257 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.200838304073017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1210 % Double Excitation Contribution (+/-): 0.1951 % / 0.6839 % ||T1||/||T2|| : 10.6192 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 | 18 | | 0.667597 | | 6 3 | 2 1 | 19 | | -0.213897 | | 7 2 | 1 1 | 10 | | 0.667597 | | 7 2 | 2 1 | 11 | | -0.213897 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005046 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004470 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004609 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004067 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004470 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010195 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004609 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005915 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003999 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005046 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004067 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009903 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005558 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006531 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005197 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004377 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007137 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005865 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006059 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008328 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003866 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004370 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008206 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004024 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010137 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005934 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005234 | | 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004461 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003916 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006322 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.006291 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005487 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008507 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004730 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006531 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005197 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009903 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005558 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004377 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008206 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007137 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004024 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005865 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006059 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.008328 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003866 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004370 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004461 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006322 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.006291 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008507 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004730 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010137 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005934 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005234 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003916 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005487 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004187 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005849 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005186 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004011 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.013971 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004873 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005751 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004392 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.009639 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.011721 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008785 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013080 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006383 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005029 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007576 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005216 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006425 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004566 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003753 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017572 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.013936 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.006182 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.006098 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007590 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004496 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006404 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005379 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004419 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004470 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006337 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009639 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.011721 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008785 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.013080 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006383 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005029 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.007576 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005216 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006425 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010195 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.013971 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004873 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005915 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005751 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004392 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004496 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004187 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005849 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005186 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004011 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017572 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006404 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005379 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004566 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003753 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003999 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.013936 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.006182 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006098 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007590 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004419 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004470 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.003750 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -107.6387066253 Total MP2 energy: -107.9829714466 Total CC2 energy: -107.9841930630 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7291065 | 19.84000 | 160020.379 | 96.41 | | ^1Ag | 2 | 0.7504673 | 20.42125 | 164708.524 | 96.97 | | ^1Ag | 3 | 0.8176312 | 22.24888 | 179449.303 | 95.88 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6447216 | 17.54377 | 141500.035 | 99.46 | | ^3Ag | 2 | 0.7148655 | 19.45248 | 156894.836 | 98.76 | | ^3Ag | 3 | 0.8041469 | 21.88195 | 176489.841 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6389230 | 17.38598 | 140227.385 | 96.85 | | ^1B3u | 2 | 0.7240209 | 19.70161 | 158904.224 | 96.48 | | ^1B3u | 3 | 0.9511409 | 25.88186 | 208751.286 | 96.89 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5489831 | 14.93859 | 120487.855 | 99.29 | | ^3B3u | 2 | 0.7077370 | 19.25850 | 155330.325 | 98.96 | | ^3B3u | 3 | 0.9370298 | 25.49788 | 205654.266 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6389230 | 17.38598 | 140227.385 | 96.85 | | ^1B2u | 2 | 0.7240209 | 19.70161 | 158904.224 | 96.48 | | ^1B2u | 3 | 0.9511409 | 25.88186 | 208751.286 | 96.89 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5489831 | 14.93859 | 120487.855 | 99.29 | | ^3B2u | 2 | 0.7077370 | 19.25850 | 155330.325 | 98.96 | | ^3B2u | 3 | 0.9370298 | 25.49788 | 205654.266 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9580323 | 26.06939 | 210263.786 | 97.15 | | ^1B1g | 2 | 0.9619864 | 26.17698 | 211131.613 | 97.24 | | ^1B1g | 3 | 1.2392656 | 33.72213 | 271987.362 | 96.91 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9442463 | 25.69425 | 207238.116 | 99.14 | | ^3B1g | 2 | 0.9633806 | 26.21492 | 211437.590 | 99.06 | | ^3B1g | 3 | 1.2211985 | 33.23050 | 268022.091 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7010683 | 19.07704 | 153866.711 | 96.78 | | ^1B1u | 2 | 0.7318275 | 19.91404 | 160617.574 | 96.20 | | ^1B1u | 3 | 0.8021893 | 21.82868 | 176060.207 | 95.94 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6402692 | 17.42261 | 140522.839 | 99.46 | | ^3B1u | 2 | 0.7152187 | 19.46209 | 156972.365 | 98.92 | | ^3B1u | 3 | 0.7778023 | 21.16508 | 170707.878 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6190806 | 16.84604 | 135872.486 | 96.60 | | ^1B2g | 2 | 0.7036827 | 19.14818 | 154440.505 | 96.95 | | ^1B2g | 3 | 0.9982631 | 27.16412 | 219093.419 | 96.38 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5686972 | 15.47504 | 124814.597 | 99.18 | | ^3B2g | 2 | 0.6967532 | 18.95962 | 152919.640 | 99.12 | | ^3B2g | 3 | 0.9879657 | 26.88391 | 216833.409 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6190806 | 16.84604 | 135872.486 | 96.60 | | ^1B3g | 2 | 0.7036827 | 19.14818 | 154440.505 | 96.95 | | ^1B3g | 3 | 0.9982631 | 27.16412 | 219093.419 | 96.38 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5686972 | 15.47504 | 124814.597 | 99.18 | | ^3B3g | 2 | 0.6967532 | 18.95962 | 152919.640 | 99.12 | | ^3B3g | 3 | 0.9879657 | 26.88391 | 216833.409 | 98.81 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8372005 | 22.78138 | 183744.263 | 97.78 | | ^1Au | 2 | 0.8426785 | 22.93045 | 184946.553 | 97.49 | | ^1Au | 3 | 1.2236778 | 33.29797 | 268566.242 | 97.23 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8079915 | 21.98657 | 177333.637 | 99.35 | | ^3Au | 2 | 0.8374900 | 22.78926 | 183807.796 | 99.18 | | ^3Au | 3 | 1.2022364 | 32.71452 | 263860.397 | 99.23 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.2550865601 2 ^1Ag -107.2337258030 3 ^1Ag -107.1665618684 1 ^3Ag -107.3394714613 2 ^3Ag -107.2693275840 3 ^3Ag -107.1800461722 1 ^1B3u -107.3452700807 2 ^1B3u -107.2601721372 3 ^1B3u -107.0330522089 1 ^3B3u -107.4352099959 2 ^3B3u -107.2764560200 3 ^3B3u -107.0471632742 1 ^1B2u -107.3452700807 2 ^1B2u -107.2601721372 3 ^1B2u -107.0330522089 1 ^3B2u -107.4352099959 2 ^3B2u -107.2764560200 3 ^3B2u -107.0471632742 1 ^1B1g -107.0261607530 2 ^1B1g -107.0222066430 3 ^1B1g -106.7449274455 1 ^3B1g -107.0399467195 2 ^3B1g -107.0208125095 3 ^3B1g -106.7629945511 1 ^1B1u -107.2831247371 2 ^1B1u -107.2523655421 3 ^1B1u -107.1820037297 1 ^3B1u -107.3439238910 2 ^3B1u -107.2689743374 3 ^3B1u -107.2063907342 1 ^1B2g -107.3651124609 2 ^1B2g -107.2805103400 3 ^1B2g -106.9859299853 1 ^3B2g -107.4154959096 2 ^3B2g -107.2874399088 3 ^3B2g -106.9962273469 1 ^1B3g -107.3651124609 2 ^1B3g -107.2805103400 3 ^1B3g -106.9859299853 1 ^3B3g -107.4154959096 2 ^3B3g -107.2874399088 3 ^3B3g -106.9962273469 1 ^1Au -107.1469925916 2 ^1Au -107.1415145547 3 ^1Au -106.7605152148 1 ^3Au -107.1762015559 2 ^3Au -107.1467031127 3 ^3Au -106.7819566225 Total SCF energy: -107.6387066253 Total RSTAR energy: -107.9841930630 Total CCSD energy: -107.9957610332 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7293107 | 19.84555 | 160065.191 | 95.63 | | ^1Ag | 2 | 0.7470207 | 20.32747 | 163952.088 | 95.96 | | ^1Ag | 3 | 0.8192711 | 22.29350 | 179809.214 | 95.19 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6429571 | 17.49575 | 141112.761 | 99.31 | | ^3Ag | 2 | 0.7148249 | 19.45137 | 156885.923 | 98.62 | | ^3Ag | 3 | 0.8070719 | 21.96154 | 177131.798 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6358423 | 17.30215 | 139551.259 | 95.64 | | ^1B3u | 2 | 0.7211842 | 19.62442 | 158281.640 | 95.56 | | ^1B3u | 3 | 0.9472933 | 25.77716 | 207906.847 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5473348 | 14.89374 | 120126.104 | 99.11 | | ^3B3u | 2 | 0.7046225 | 19.17375 | 154646.768 | 98.74 | | ^3B3u | 3 | 0.9330010 | 25.38825 | 204770.042 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6358423 | 17.30215 | 139551.259 | 95.64 | | ^1B2u | 2 | 0.7211842 | 19.62442 | 158281.640 | 95.56 | | ^1B2u | 3 | 0.9472933 | 25.77716 | 207906.847 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5473348 | 14.89374 | 120126.104 | 99.11 | | ^3B2u | 2 | 0.7046225 | 19.17375 | 154646.768 | 98.74 | | ^3B2u | 3 | 0.9330010 | 25.38825 | 204770.042 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9522508 | 25.91206 | 208994.886 | 96.24 | | ^1B1g | 2 | 0.9552616 | 25.99399 | 209655.687 | 96.19 | | ^1B1g | 3 | 1.2102018 | 32.93127 | 265608.594 | 58.29 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9382876 | 25.53210 | 205930.316 | 98.90 | | ^3B1g | 2 | 0.9568264 | 26.03657 | 209999.129 | 98.80 | | ^3B1g | 3 | 1.2137693 | 33.02834 | 266391.572 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6980315 | 18.99440 | 153200.213 | 95.58 | | ^1B1u | 2 | 0.7306585 | 19.88223 | 160360.999 | 95.23 | | ^1B1u | 3 | 0.8048301 | 21.90054 | 176639.793 | 95.14 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6384714 | 17.37369 | 140128.284 | 99.31 | | ^3B1u | 2 | 0.7140800 | 19.43111 | 156722.451 | 98.75 | | ^3B1u | 3 | 0.7734678 | 21.04713 | 169756.569 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6164677 | 16.77494 | 135299.013 | 95.55 | | ^1B2g | 2 | 0.7013034 | 19.08344 | 153918.306 | 95.94 | | ^1B2g | 3 | 0.9956734 | 27.09365 | 218525.055 | 95.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5670640 | 15.43060 | 124456.167 | 99.02 | | ^3B2g | 2 | 0.6937018 | 18.87659 | 152249.940 | 98.87 | | ^3B2g | 3 | 0.9858692 | 26.82686 | 216373.270 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6164677 | 16.77494 | 135299.013 | 95.55 | | ^1B3g | 2 | 0.7013034 | 19.08344 | 153918.306 | 95.94 | | ^1B3g | 3 | 0.9956734 | 27.09365 | 218525.055 | 95.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5670640 | 15.43060 | 124456.167 | 99.02 | | ^3B3g | 2 | 0.6937018 | 18.87659 | 152249.940 | 98.87 | | ^3B3g | 3 | 0.9858692 | 26.82686 | 216373.270 | 98.64 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8339284 | 22.69235 | 183026.135 | 97.27 | | ^1Au | 2 | 0.8367031 | 22.76785 | 183635.113 | 96.33 | | ^1Au | 3 | 1.2155512 | 33.07683 | 266782.638 | 95.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8047274 | 21.89775 | 176617.242 | 99.26 | | ^3Au | 2 | 0.8306433 | 22.60295 | 182305.132 | 98.88 | | ^3Au | 3 | 1.1845140 | 32.23227 | 259970.774 | 93.39 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.2664503534 2 ^1Ag -107.2487403467 3 ^1Ag -107.1764899649 1 ^3Ag -107.3528039786 2 ^3Ag -107.2809361652 3 ^3Ag -107.1886891679 1 ^1B3u -107.3599187057 2 ^1B3u -107.2745768121 3 ^1B3u -107.0484677267 1 ^3B3u -107.4484262254 2 ^3B3u -107.2911385061 3 ^3B3u -107.0627600643 1 ^1B2u -107.3599187057 2 ^1B2u -107.2745768121 3 ^1B2u -107.0484677267 1 ^3B2u -107.4484262254 2 ^3B2u -107.2911385061 3 ^3B2u -107.0627600643 1 ^1B1g -107.0435102568 2 ^1B1g -107.0404994261 3 ^1B1g -106.7855592222 1 ^3B1g -107.0574734672 2 ^3B1g -107.0389345913 3 ^3B1g -106.7819917130 1 ^1B1u -107.2977294966 2 ^1B1u -107.2651025547 3 ^1B1u -107.1909309117 1 ^3B1u -107.3572895891 2 ^3B1u -107.2816809972 3 ^3B1u -107.2222931873 1 ^1B2g -107.3792933655 2 ^1B2g -107.2944576248 3 ^1B2g -107.0000876137 1 ^3B2g -107.4286970051 2 ^3B2g -107.3020592592 3 ^3B2g -107.0098918640 1 ^1B3g -107.3792933655 2 ^1B3g -107.2944576248 3 ^1B3g -107.0000876137 1 ^3B3g -107.4286970051 2 ^3B3g -107.3020592592 3 ^3B3g -107.0098918640 1 ^1Au -107.1618325946 2 ^1Au -107.1590578858 3 ^1Au -106.7802098826 1 ^3Au -107.1910336614 2 ^3Au -107.1651177274 3 ^3Au -106.8112470187 Total SCF energy: -107.6387066253 Total RSTAR energy: -107.9957610332 Total CC3 energy: -108.0048862174 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7280456 | 19.81113 | 159787.528 | 94.57 | | ^1Ag | 2 | 0.7452212 | 20.27850 | 163557.151 | 95.17 | | ^1Ag | 3 | 0.8173277 | 22.24062 | 179382.692 | 93.92 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6427479 | 17.49006 | 141066.857 | 99.18 | | ^3Ag | 2 | 0.7139970 | 19.42885 | 156704.237 | 98.26 | | ^3Ag | 3 | 0.8053847 | 21.91563 | 176761.508 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6354355 | 17.29108 | 139461.980 | 94.79 | | ^1B3u | 2 | 0.7200781 | 19.59432 | 158038.865 | 94.54 | | ^1B3u | 3 | 0.9439298 | 25.68564 | 207168.653 | 94.93 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5477883 | 14.90608 | 120225.645 | 98.96 | | ^3B3u | 2 | 0.7040985 | 19.15950 | 154531.760 | 98.45 | | ^3B3u | 3 | 0.9303011 | 25.31478 | 204177.481 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6354355 | 17.29108 | 139461.980 | 94.79 | | ^1B2u | 2 | 0.7200781 | 19.59432 | 158038.865 | 94.54 | | ^1B2u | 3 | 0.9439298 | 25.68564 | 207168.653 | 94.93 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5477883 | 14.90608 | 120225.645 | 98.96 | | ^3B2u | 2 | 0.7040985 | 19.15950 | 154531.760 | 98.45 | | ^3B2u | 3 | 0.9303011 | 25.31478 | 204177.481 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9494185 | 25.83499 | 208373.280 | 95.34 | | ^1B1g | 2 | 0.9525141 | 25.91923 | 209052.690 | 95.24 | | ^1B1g | 3 | 1.1365169 | 30.92620 | 249436.636 | 6.60 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9360071 | 25.47005 | 205429.807 | 98.61 | | ^3B1g | 2 | 0.9541313 | 25.96323 | 209407.607 | 98.48 | | ^3B1g | 3 | 1.2126094 | 32.99678 | 266137.005 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6969053 | 18.96376 | 152953.039 | 94.72 | | ^1B1u | 2 | 0.7291271 | 19.84056 | 160024.902 | 94.14 | | ^1B1u | 3 | 0.8035324 | 21.86523 | 176354.974 | 93.87 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6384642 | 17.37349 | 140126.696 | 99.18 | | ^3B1u | 2 | 0.7137809 | 19.42297 | 156656.804 | 98.45 | | ^3B1u | 3 | 0.7729325 | 21.03256 | 169639.077 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6157401 | 16.75514 | 135139.337 | 94.66 | | ^1B2g | 2 | 0.7012401 | 19.08171 | 153904.412 | 95.09 | | ^1B2g | 3 | 0.9917253 | 26.98622 | 217658.545 | 94.11 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5666029 | 15.41805 | 124354.955 | 98.83 | | ^3B2g | 2 | 0.6939980 | 18.88465 | 152314.952 | 98.64 | | ^3B2g | 3 | 0.9825848 | 26.73749 | 215652.426 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6157401 | 16.75514 | 135139.337 | 94.66 | | ^1B3g | 2 | 0.7012401 | 19.08171 | 153904.412 | 95.09 | | ^1B3g | 3 | 0.9917253 | 26.98622 | 217658.545 | 94.11 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5666029 | 15.41805 | 124354.955 | 98.83 | | ^3B3g | 2 | 0.6939980 | 18.88465 | 152314.952 | 98.64 | | ^3B3g | 3 | 0.9825848 | 26.73749 | 215652.426 | 98.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8322688 | 22.64719 | 182661.888 | 96.80 | | ^1Au | 2 | 0.8341951 | 22.69960 | 183084.654 | 95.50 | | ^1Au | 3 | 1.2132396 | 33.01393 | 266275.308 | 91.56 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8040479 | 21.87926 | 176468.118 | 99.12 | | ^3Au | 2 | 0.8279338 | 22.52922 | 181710.462 | 98.60 | | ^3Au | 3 | 1.1282242 | 30.70054 | 247616.586 | 31.91 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.2768406653 2 ^1Ag -107.2596649998 3 ^1Ag -107.1875585271 1 ^3Ag -107.3621383184 2 ^3Ag -107.2908891699 3 ^3Ag -107.1995015182 1 ^1B3u -107.3694506758 2 ^1B3u -107.2848081590 3 ^1B3u -107.0609563723 1 ^3B3u -107.4570978679 2 ^3B3u -107.3007877041 3 ^3B3u -107.0745851561 1 ^1B2u -107.3694506758 2 ^1B2u -107.2848081590 3 ^1B2u -107.0609563723 1 ^3B2u -107.4570978679 2 ^3B2u -107.3007877041 3 ^3B2u -107.0745851561 1 ^1B1g -107.0554676857 2 ^1B1g -107.0523720680 3 ^1B1g -106.8683692688 1 ^3B1g -107.0688791393 2 ^3B1g -107.0507549473 3 ^3B1g -106.7922767895 1 ^1B1u -107.3079808889 2 ^1B1u -107.2757591087 3 ^1B1u -107.2013538272 1 ^3B1u -107.3664220078 2 ^3B1u -107.2911052919 3 ^3B1u -107.2319537022 1 ^1B2g -107.3891460881 2 ^1B2g -107.3036461144 3 ^1B2g -107.0131609053 1 ^3B2g -107.4382833467 2 ^3B2g -107.3108882249 3 ^3B2g -107.0223014552 1 ^1B3g -107.3891460881 2 ^1B3g -107.3036461144 3 ^1B3g -107.0131609053 1 ^3B3g -107.4382833467 2 ^3B3g -107.3108882249 3 ^3B3g -107.0223014552 1 ^1Au -107.1726174106 2 ^1Au -107.1706911456 3 ^1Au -106.7916466325 1 ^3Au -107.2008383041 2 ^3Au -107.1769524247 3 ^3Au -106.8766620260 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6501.698 1992.341 Date and time (Linux) : Wed Oct 9 09:05:07 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 48 minutes 22 seconds Total wall time used in DALTON: 33 minutes 12 seconds Date and time (Linux) : Wed Oct 9 09:05:07 2019 Host name : nazare014.cluster