************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:17:43 2019 Host name : nazare089.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 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 0.39 seconds Total CPU time used in HERMIT: 0.41 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 09:17:43 2019 Host name : nazare089.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -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 : 0.167 0.033 .-----------------------------------. | --- 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 09:17:43 2019 Host name : nazare089.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 : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:17:43 2019 Host name : nazare089.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6256 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5173 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -107.9410739070533651 Iter. 1: Coupled cluster CC2 energy : -107.9410620050558123 Iter. 2: Coupled cluster CC2 energy : -107.9421346412554925 Iter. 3: Coupled cluster CC2 energy : -107.9421955990767259 Iter. 4: Coupled cluster CC2 energy : -107.9421767059080395 Iter. 5: Coupled cluster CC2 energy : -107.9421769621499294 Iter. 6: Coupled cluster CC2 energy : -107.9421774927523217 Iter. 7: Coupled cluster CC2 energy : -107.9421774888983947 CC2 energy converged to within 0.10D-07 is -107.942177488898 Final 2-norm of the CC vector function: 2.07430156D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.6387066253 Total MP2 energy: -107.9410739071 Total CC2 energy: -107.9421774889 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7290939649 19.8396560030 2 0.7503374296 20.4177200840 3 0.8173506675 22.2412430471 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.213083524037685 @@ 1 2 -107.191840059298201 @@ 1 3 -107.124826821417571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4040 % Double Excitation Contribution : 3.5960 % ||T1||/||T2|| : 5.1777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.621949 | | 1 1 | 2 2 | 15 | | 0.278576 | | 5 5 | 1 1 | 41 | | 0.701067 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.039685 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.039744 | | 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.038345 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.039744 | | 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.038345 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.042900 | | 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | 0.039378 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.042900 | | 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | 0.039378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9891 % Double Excitation Contribution : 3.0109 % ||T1||/||T2|| : 5.6756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.750994 | | 5 5 | 1 1 | 41 | | 0.605558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.042133 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.065416 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.035272 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.041243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.034704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8779 % Double Excitation Contribution : 4.1221 % ||T1||/||T2|| : 4.8228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.921813 | | 5 5 | 1 1 | 41 | | -0.267638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.066624 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.043841 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.043062 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.052489 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.047920 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.052489 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.047920 | | 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.043016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195835 Printed all double excitations greater than 0.040606 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6444038648 17.5351211507 2 0.7146524523 19.4466824550 3 0.8039453256 21.8764651384 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.297773624124460 @@ 1 2 -107.227525036639420 @@ 1 3 -107.138232163308203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4652 % Double Excitation Contribution (+/-): 0.1783 % / 0.3565 % ||T1||/||T2|| : 13.6372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.700812 | | 1 1 | 2 2 | 15 | | 0.210716 | | 5 5 | 1 1 | 41 | | 0.654528 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003047 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.004079 | | 1 1 1 1 | 1 1 2 1 | 14 1 | (-) 92 | -0.004386 | | 1 1 1 1 | 2 1 2 1 | 15 1 | (-) 106 | -0.003904 | | 1 1 1 1 | 4 1 2 1 | 17 1 | (-) 137 | 0.003734 | | 1 1 1 1 | 5 1 2 1 | 18 1 | (+) 154 | 0.003733 | | 1 1 1 1 | 6 1 2 1 | 19 1 | (-) 172 | -0.003086 | | 1 1 1 1 | 1 2 2 1 | 14 2 | (-) 93 | 0.003489 | | 1 1 1 1 | 1 4 2 1 | 14 4 | (-) 95 | -0.005044 | | 1 1 1 1 | 5 1 2 2 | 18 14 | (-) 167 | -0.009484 | | 1 1 1 1 | 5 2 2 2 | 18 15 | (-) 168 | -0.003939 | | 2 1 2 1 | 1 1 1 1 | 27 1 | (+) 352 | 0.004149 | | 2 1 2 1 | 1 1 1 1 | 27 1 | (-) 352 | 0.004982 | | 2 1 2 1 | 3 1 1 1 | 29 1 | (-) 407 | 0.003781 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.012372 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.011154 | | 2 1 2 1 | 3 1 1 2 | 29 14 | (+) 420 | -0.005961 | | 2 1 2 1 | 3 1 1 2 | 29 14 | (-) 420 | -0.006010 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.006219 | | 2 1 2 1 | 1 3 1 2 | 27 16 | (+) 367 | 0.003765 | | 3 1 3 1 | 1 1 1 1 | 34 1 | (+) 562 | 0.004149 | | 3 1 3 1 | 1 1 1 1 | 34 1 | (-) 562 | 0.004982 | | 3 1 3 1 | 3 1 1 1 | 36 1 | (-) 631 | 0.003781 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.012372 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.011154 | | 3 1 3 1 | 3 1 1 2 | 36 14 | (+) 644 | -0.005961 | | 3 1 3 1 | 3 1 1 2 | 36 14 | (-) 644 | -0.006010 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.006219 | | 3 1 3 1 | 1 3 1 2 | 34 16 | (+) 577 | -0.003765 | | 5 1 5 1 | 1 1 1 1 | 41 1 | (+) 821 | -0.003803 | | 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | -0.003981 | | 5 1 5 1 | 4 1 1 1 | 44 1 | (+) 947 | 0.003930 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.010620 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.003431 | | 5 1 5 1 | 2 1 1 2 | 42 14 | (+) 875 | 0.004142 | | 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | 0.008960 | | 5 1 5 1 | 5 1 1 2 | 45 14 | (-) 1004 | -0.007949 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | 0.008096 | | 5 1 5 1 | 2 2 1 2 | 42 15 | (-) 876 | 0.003029 | | 5 1 5 1 | 1 4 1 2 | 41 17 | (+) 837 | -0.004083 | | 5 1 5 1 | 1 5 1 2 | 41 18 | (-) 838 | 0.008533 | | 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | -0.010131 | | 5 2 5 2 | 1 1 1 1 | 41 27 | (-) 847 | 0.008145 | | 5 2 5 2 | 1 3 1 1 | 41 29 | (+) 849 | -0.003183 | | 5 2 5 2 | 1 3 1 1 | 41 29 | (-) 849 | 0.003414 | | 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | -0.010131 | | 5 3 5 3 | 1 1 1 1 | 41 34 | (-) 854 | 0.008145 | | 5 3 5 3 | 1 3 1 1 | 41 36 | (+) 856 | -0.003183 | | 5 3 5 3 | 1 3 1 1 | 41 36 | (-) 856 | 0.003414 | | 5 5 5 5 | 2 1 1 1 | 42 41 | (-) 902 | 0.008748 | | 5 5 5 5 | 5 1 1 1 | 45 41 | (-) 1031 | -0.006940 | | 1 2 2 1 | 3 1 1 2 | 17 8 | (-) 1629 | -0.004000 | | 4 2 3 1 | 1 1 1 2 | 28 8 | (+) 1871 | 0.003765 | | 4 2 3 1 | 1 1 1 2 | 28 8 | (-) 1871 | 0.004000 | | 6 2 5 1 | 1 1 1 2 | 31 8 | (+) 1958 | 0.005641 | | 6 2 5 1 | 1 1 1 2 | 31 8 | (-) 1958 | 0.005818 | | 6 2 5 1 | 2 1 1 2 | 32 8 | (-) 1989 | -0.004288 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.006247 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.006737 | | 6 1 5 2 | 2 1 1 1 | 32 15 | (+) 1996 | 0.006997 | | 6 1 5 2 | 2 1 1 1 | 32 15 | (-) 1996 | -0.004696 | | 6 1 5 2 | 3 1 1 1 | 33 15 | (+) 2028 | 0.003212 | | 6 6 5 5 | 2 1 1 1 | 32 31 | (-) 2012 | -0.003697 | | 4 3 2 1 | 1 1 1 2 | 15 8 | (+) 2339 | 0.003765 | | 4 3 2 1 | 1 1 1 2 | 15 8 | (-) 2339 | 0.004000 | | 1 3 3 1 | 3 1 1 2 | 20 8 | (-) 2424 | 0.004000 | | 7 3 5 1 | 1 1 1 2 | 31 8 | (+) 2699 | 0.005641 | | 7 3 5 1 | 1 1 1 2 | 31 8 | (-) 2699 | 0.005818 | | 7 3 5 1 | 2 1 1 2 | 32 8 | (-) 2730 | -0.004288 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.006247 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.006737 | | 7 1 5 3 | 2 1 1 1 | 32 18 | (+) 2740 | 0.006997 | | 7 1 5 3 | 2 1 1 1 | 32 18 | (-) 2740 | -0.004696 | | 7 1 5 3 | 3 1 1 1 | 33 18 | (+) 2772 | 0.003212 | | 7 7 5 5 | 2 1 1 1 | 32 31 | (-) 2753 | -0.003697 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 3378 | 0.005596 | | 5 5 1 1 | 5 1 2 2 | 19 15 | (-) 3429 | -0.005328 | | 5 5 1 1 | 6 1 2 2 | 20 15 | (-) 3448 | 0.003862 | | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.003788 | | 6 5 2 1 | 2 1 1 1 | 30 1 | (-) 3679 | -0.004340 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.003912 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.008132 | | 6 5 2 1 | 2 1 1 2 | 30 15 | (+) 3693 | -0.006091 | | 6 5 2 1 | 2 1 1 2 | 30 15 | (-) 3693 | -0.009237 | | 6 5 2 1 | 3 1 1 2 | 31 15 | (+) 3723 | -0.003115 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.003788 | | 7 5 3 1 | 2 1 1 1 | 38 1 | (-) 3947 | -0.004340 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.003912 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.008132 | | 7 5 3 1 | 2 1 1 2 | 38 15 | (+) 3961 | -0.006091 | | 7 5 3 1 | 2 1 1 2 | 38 15 | (-) 3961 | -0.009237 | | 7 5 3 1 | 3 1 1 2 | 39 15 | (+) 3999 | -0.003115 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.003974 | | 1 5 5 1 | 2 1 1 2 | 46 15 | (-) 4293 | -0.003357 | | 1 5 5 1 | 4 1 1 2 | 48 15 | (-) 4386 | 0.003943 | | 1 5 5 1 | 5 1 1 2 | 49 15 | (-) 4434 | -0.004383 | | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | -0.006587 | | 1 5 5 1 | 1 4 1 2 | 45 18 | (-) 4251 | -0.003625 | | 1 5 5 1 | 1 5 1 2 | 45 19 | (-) 4252 | 0.006571 | | 1 5 5 1 | 1 6 1 2 | 45 20 | (-) 4253 | -0.004791 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.010553 | | 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.011303 | | 1 6 5 2 | 1 3 1 1 | 45 31 | (-) 4264 | 0.003268 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.010553 | | 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.011303 | | 1 7 5 3 | 1 3 1 1 | 45 39 | (-) 4272 | 0.003268 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.003816 | | 1 1 5 5 | 4 1 1 1 | 48 45 | (-) 4416 | 0.005680 | | 1 1 5 5 | 5 1 1 1 | 49 45 | (-) 4464 | -0.004852 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.005264 | | 5 6 2 1 | 1 2 1 2 | 17 10 | (-) 5042 | 0.004754 | | 2 5 5 2 | 2 1 1 1 | 35 17 | (-) 5508 | 0.003212 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.005264 | | 5 7 3 1 | 1 2 1 2 | 20 10 | (-) 5916 | 0.004754 | | 3 5 5 3 | 2 1 1 1 | 35 20 | (-) 6331 | 0.003212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.002925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7684 % Double Excitation Contribution (+/-): 0.3608 % / 0.8709 % ||T1||/||T2|| : 8.9550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.671634 | | 1 1 | 2 2 | 15 | | -0.402429 | | 5 5 | 1 1 | 41 | | -0.603430 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.028734 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.024188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5180 % Double Excitation Contribution (+/-): 0.4376 % / 1.0443 % ||T1||/||T2|| : 8.1534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.881593 | | 5 5 | 1 1 | 41 | | -0.418355 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.030989 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.025715 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.025715 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.025678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024347 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6398075433 17.4100488820 2 0.7236419841 19.6913000598 3 0.9507387852 25.8709183662 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.302369945567008 @@ 2 2 -107.218535504800016 @@ 2 3 -106.991438703742148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8498 % Double Excitation Contribution : 3.1502 % ||T1||/||T2|| : 5.5447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.970438 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.039488 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.062015 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047772 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.047648 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.046000 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.049036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4896 % Double Excitation Contribution : 3.5104 % ||T1||/||T2|| : 5.2428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.976817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.074256 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.039663 | | 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047446 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.046415 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.045221 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.046959 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196458 Printed all double excitations greater than 0.037472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8987 % Double Excitation Contribution : 3.1013 % ||T1||/||T2|| : 5.5897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.975433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.045415 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.065959 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.052197 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.042438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035221 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5496166664 14.9558302763 2 0.7073880545 19.2490081371 3 0.9365597185 25.4850863362 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.392560822545647 @@ 2 2 -107.234789434379294 @@ 2 3 -107.005617770378322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2959 % Double Excitation Contribution (+/-): 0.1764 % / 0.5277 % ||T1||/||T2|| : 11.8753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.956998 | | 6 5 | 2 1 | 32 | | -0.253517 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019655 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.021171 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021045 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9588 % Double Excitation Contribution (+/-): 0.2862 % / 0.7551 % ||T1||/||T2|| : 9.7489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.981886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.021496 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.023178 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.023518 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.022254 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.023457 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9595 % Double Excitation Contribution (+/-): 0.3245 % / 0.7160 % ||T1||/||T2|| : 9.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.969650 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.026939 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (+) 790 | -0.020950 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025647 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.021299 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.020752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020401 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6398075433 17.4100488820 2 0.7236419841 19.6913000598 3 0.9507387852 25.8709183662 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.302369945567008 @@ 3 2 -107.218535504800016 @@ 3 3 -106.991438703742176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8498 % Double Excitation Contribution : 3.1502 % ||T1||/||T2|| : 5.5447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.970438 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.039488 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.047648 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.046000 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.062015 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047772 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.049036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4896 % Double Excitation Contribution : 3.5104 % ||T1||/||T2|| : 5.2428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.976817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.074256 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.039663 | | 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047446 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.046959 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.045378 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.046415 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196458 Printed all double excitations greater than 0.037472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8987 % Double Excitation Contribution : 3.1013 % ||T1||/||T2|| : 5.5897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.975433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.065959 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.042438 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.045415 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.052197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035221 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5496166664 14.9558302763 2 0.7073880545 19.2490081371 3 0.9365597185 25.4850863362 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.392560822545647 @@ 3 2 -107.234789434379294 @@ 3 3 -107.005617770378336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2959 % Double Excitation Contribution (+/-): 0.1764 % / 0.5277 % ||T1||/||T2|| : 11.8753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.956998 | | 7 5 | 2 1 | 32 | | -0.253517 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.021171 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021045 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019655 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9588 % Double Excitation Contribution (+/-): 0.2862 % / 0.7551 % ||T1||/||T2|| : 9.7489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.981886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.021496 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.023178 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.023457 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.022519 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.023518 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9595 % Double Excitation Contribution (+/-): 0.3245 % / 0.7160 % ||T1||/||T2|| : 9.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.969650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.026939 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.021299 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.020752 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025647 | | 4 1 1 2 | 3 9 1 1 | 3 23 | (+) 2561 | 0.020950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020401 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9576251255 26.0583052181 2 0.9615686207 26.1656131812 3 1.2387776629 33.7088549362 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.984552363435441 @@ 4 2 -106.980608868232366 @@ 4 3 -106.703399825987503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1552 % Double Excitation Contribution : 2.8448 % ||T1||/||T2|| : 5.8440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.695654 | | 3 2 | 1 1 | 7 | | 0.695654 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044385 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041051 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.034620 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.034620 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041051 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197135 Printed all double excitations greater than 0.033733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2465 % Double Excitation Contribution : 2.7535 % ||T1||/||T2|| : 5.9428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.696049 | | 3 2 | 1 1 | 7 | | 0.696049 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.038618 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.038618 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.034643 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.034643 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.038618 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.038618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9170 % Double Excitation Contribution : 3.0830 % ||T1||/||T2|| : 5.6068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.981519 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.043049 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.035952 | | 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.043930 | | 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.043068 | | 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.043930 | | 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.043068 | | 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | 0.043833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196893 Printed all double excitations greater than 0.035117 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9438241275 25.6827609598 2 0.9629871990 26.2042146620 3 1.2207033950 33.2170290867 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.998353361407226 @@ 4 2 -106.979190289871767 @@ 4 3 -106.721474093937971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1467 % Double Excitation Contribution (+/-): 0.2365 % / 0.6168 % ||T1||/||T2|| : 10.7793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.701696 | | 3 2 | 1 1 | 7 | | 0.701696 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007253 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.004550 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.004098 | | 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.004180 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005314 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008162 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005446 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004853 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005354 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.007868 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.004199 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007056 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.008564 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.005896 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005314 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008162 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004853 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005446 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.004550 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.004098 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007253 | | 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.004180 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | 0.004056 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.005798 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008213 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.005798 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004056 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.008027 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.009269 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.004987 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005354 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.007868 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.008564 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.004199 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007056 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.005896 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.008027 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.009269 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.004987 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.006035 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (-) 1770 | 0.004629 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | 0.003734 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004433 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.007189 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.005101 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017979 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005527 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005944 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005245 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007278 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016304 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.010755 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.017161 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010616 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.010914 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (+) 1785 | -0.004019 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005764 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006753 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007560 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009760 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007764 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.012218 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.015615 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007163 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.009375 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005797 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.010755 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.017161 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.010616 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.010914 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (+) 2163 | -0.004019 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005764 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005245 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007278 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006753 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007560 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.012218 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.015615 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.007163 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.009375 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005797 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005527 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005944 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.006035 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (-) 2148 | 0.004629 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | -0.003734 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004433 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.007189 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.005101 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016304 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007764 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017979 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009760 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.007498 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.005563 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.007498 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.005563 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004044 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004044 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.004664 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.004078 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.003723 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.004664 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.004078 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.003723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.003695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0667 % Double Excitation Contribution (+/-): 0.2456 % / 0.6878 % ||T1||/||T2|| : 10.3026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.702554 | | 3 2 | 1 1 | 7 | | 0.702554 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.021199 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.021199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1453 % Double Excitation Contribution (+/-): 0.2135 % / 0.6412 % ||T1||/||T2|| : 10.7705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.990274 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.021533 | | 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.021323 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.021533 | | 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.021323 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.021662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018490 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7014710007 19.0879969129 2 0.7315548464 19.9066199960 3 0.8025539898 21.8386049654 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.240706488173331 @@ 5 2 -107.210622642499743 @@ 5 3 -107.139623499108808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7876 % Double Excitation Contribution : 3.2124 % ||T1||/||T2|| : 5.4890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.913838 | | 5 1 | 1 2 | 15 | | 0.279857 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.036619 | | 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.041037 | | 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.041037 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.037824 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.085847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1977 % Double Excitation Contribution : 3.8023 % ||T1||/||T2|| : 5.0299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.267449 | | 1 5 | 2 1 | 46 | | 0.452387 | | 5 1 | 1 2 | 15 | | 0.825090 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.043878 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.051076 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.073408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196161 Printed all double excitations greater than 0.038999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9428 % Double Excitation Contribution : 4.0572 % ||T1||/||T2|| : 4.8629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.869407 | | 5 1 | 1 2 | 15 | | -0.414055 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.045845 | | 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.052661 | | 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.052661 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.045845 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.071264 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.051157 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.043866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195901 Printed all double excitations greater than 0.040285 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6401757425 17.4200680898 2 0.7151618215 19.4605430978 3 0.7777648522 21.1640582190 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.302001746445654 @@ 5 2 -107.227015667374459 @@ 5 3 -107.164412636671500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4631 % Double Excitation Contribution (+/-): 0.1479 % / 0.3890 % ||T1||/||T2|| : 13.6108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.812093 | | 5 1 | 1 2 | 15 | | 0.513627 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.003785 | | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003228 | | 5 1 1 1 | 5 4 1 1 | 5 4 | (-) 176 | -0.002979 | | 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003245 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003602 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (+) 800 | -0.003221 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.006748 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006682 | | 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | 0.003739 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004085 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006662 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.004333 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005209 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003228 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.005419 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004662 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.006746 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009661 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004363 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.003808 | | 1 1 5 1 | 12 5 1 1 | 56 5 | (-) 284 | -0.003174 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009661 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004363 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.006795 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.007367 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.003619 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003903 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003713 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.005266 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005595 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003120 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004574 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009373 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.013725 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009766 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.014555 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004035 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004231 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004574 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009373 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.013725 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.005266 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009766 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.014555 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004035 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004231 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005595 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003903 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003713 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003120 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.010806 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004238 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.010806 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004238 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.005641 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.011197 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008551 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.003207 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005728 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | 0.003812 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.008227 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004070 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007197 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.003864 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (+) 2660 | -0.003039 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006571 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.005131 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.005353 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003222 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.006663 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004862 | | 6 1 1 2 | 1 2 2 1 | 9 16 | (+) 3687 | -0.002993 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010110 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004246 | | 8 1 3 2 | 2 6 1 1 | 32 20 | (+) 3870 | 0.003202 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004806 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003173 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003997 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003197 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003146 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005282 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.007431 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.004423 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.005072 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008308 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004373 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003752 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004226 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004623 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005282 | | 8 6 3 5 | 3 2 1 1 | 33 32 | (+) 4351 | 0.003135 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.006663 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003222 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004862 | | 7 1 1 3 | 3 2 1 1 | 3 19 | (+) 5321 | -0.002993 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010110 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004246 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004806 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003197 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003146 | | 5 1 3 3 | 7 6 1 1 | 26 23 | (+) 5504 | 0.003202 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003173 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003997 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.007431 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.004423 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.005072 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005282 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008308 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004373 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003752 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004226 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004623 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005282 | | 3 7 5 5 | 3 2 1 1 | 36 32 | (+) 5874 | 0.003135 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004623 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.002931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9191 % Double Excitation Contribution (+/-): 0.2899 % / 0.7911 % ||T1||/||T2|| : 9.5663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.536343 | | 1 5 | 2 1 | 46 | | 0.531153 | | 5 1 | 1 2 | 15 | | 0.642014 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.024696 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.025607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3871 % Double Excitation Contribution (+/-): 0.1975 % / 0.4155 % ||T1||/||T2|| : 12.7339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.659847 | | 6 2 | 2 1 | 30 | | 0.232300 | | 7 3 | 1 1 | 37 | | -0.659847 | | 7 3 | 2 1 | 38 | | 0.232300 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.006746 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011512 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.006243 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.010872 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.005386 | | 5 2 1 2 | 3 2 2 1 | 17 28 | (-) 1556 | -0.005374 | | 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | -0.003896 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003384 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003450 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.004833 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (-) 1514 | -0.003442 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004321 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.005512 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.004059 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.007784 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.009938 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004295 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004376 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.007715 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009376 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004598 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006329 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.005207 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.005326 | | 1 2 5 2 | 5 1 1 1 | 49 27 | (-) 1531 | 0.003354 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014056 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003575 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.004833 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (-) 1946 | -0.003442 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004321 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.005512 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.004059 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.007784 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.009938 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007715 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009376 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004598 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006329 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.005207 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.005326 | | 5 3 1 3 | 11 2 2 1 | 25 35 | (-) 1963 | 0.003354 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004295 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004376 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.011558 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011512 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007080 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004098 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.006243 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003938 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003384 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.014056 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.006746 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003575 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003450 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.010872 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.005386 | | 1 3 5 3 | 6 2 1 1 | 50 35 | (-) 1988 | -0.005374 | | 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | -0.003896 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004216 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003191 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005643 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.005643 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003410 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008134 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004575 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.008134 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004575 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003191 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004820 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005608 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (+) 3831 | -0.005603 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.004583 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.008021 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.003742 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003403 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003234 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003177 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006645 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003804 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.006645 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003804 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006410 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003490 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004216 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.008134 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004575 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003191 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005643 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.003410 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003191 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008134 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004575 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004820 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.005608 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.005643 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.006645 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003804 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.006410 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.008021 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.003742 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003177 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006645 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003804 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (+) 5465 | -0.005603 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.004583 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003403 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003234 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003490 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004321 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004321 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.011558 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007080 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004098 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.003132 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6189083501 16.8413529052 2 0.7042942455 19.1648213123 3 0.9979033732 27.1543320938 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.323269138804747 @@ 6 2 -107.237883243358354 @@ 6 3 -106.944274115652306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6083 % Double Excitation Contribution : 3.3917 % ||T1||/||T2|| : 5.3370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.948748 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.059309 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.043854 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.044500 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.046208 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.049911 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.044377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9487 % Double Excitation Contribution : 3.0513 % ||T1||/||T2|| : 5.6368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.968211 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.043945 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.046409 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.046309 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.044430 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.059993 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.036708 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.052553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3848 % Double Excitation Contribution : 3.6152 % ||T1||/||T2|| : 5.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.972901 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.062786 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055088 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.072095 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.048775 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.055144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196351 Printed all double excitations greater than 0.038028 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5684954164 15.4695471986 2 0.6973282335 18.9752664827 3 0.9875379572 26.8722747766 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.373682072449299 @@ 6 2 -107.244849255382292 @@ 6 3 -106.954639531650898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1806 % Double Excitation Contribution (+/-): 0.2207 % / 0.5987 % ||T1||/||T2|| : 11.0019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.952893 | | 6 1 | 2 2 | 10 | | -0.256051 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.021313 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.021586 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.019800 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.020696 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.018542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1176 % Double Excitation Contribution (+/-): 0.2203 % / 0.6620 % ||T1||/||T2|| : 10.5987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.984182 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022088 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.023076 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.023156 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.022249 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.027093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8146 % Double Excitation Contribution (+/-): 0.3569 % / 0.8285 % ||T1||/||T2|| : 9.1302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.964864 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.031701 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027043 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.027469 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (+) 3044 | 0.022207 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.024112 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.027094 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.025348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021775 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6189083501 16.8413529052 2 0.7042942455 19.1648213123 3 0.9979033732 27.1543320938 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.323269138804761 @@ 7 2 -107.237883243358354 @@ 7 3 -106.944274115652362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6083 % Double Excitation Contribution : 3.3917 % ||T1||/||T2|| : 5.3370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.948748 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.044500 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.046208 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.059309 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.043854 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.049911 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.044377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9487 % Double Excitation Contribution : 3.0513 % ||T1||/||T2|| : 5.6368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.968211 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.044430 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.046309 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.059993 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.046409 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.043945 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.036708 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.052553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3848 % Double Excitation Contribution : 3.6152 % ||T1||/||T2|| : 5.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.972901 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.048775 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.055144 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055088 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.062786 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.072095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196351 Printed all double excitations greater than 0.038028 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5684954164 15.4695471986 2 0.6973282335 18.9752664827 3 0.9875379572 26.8722747766 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.373682072449299 @@ 7 2 -107.244849255382292 @@ 7 3 -106.954639531650926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1806 % Double Excitation Contribution (+/-): 0.2207 % / 0.5987 % ||T1||/||T2|| : 11.0019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.952893 | | 7 1 | 2 2 | 10 | | -0.256051 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.021586 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.019800 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.021313 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.020696 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.018542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1176 % Double Excitation Contribution (+/-): 0.2203 % / 0.6620 % ||T1||/||T2|| : 10.5987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.984182 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.022249 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.023156 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.023076 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022088 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.027093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8146 % Double Excitation Contribution (+/-): 0.3569 % / 0.8285 % ||T1||/||T2|| : 9.1302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.964864 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 7 13 1 2 | 40 26 | (+) 4126 | 0.022207 | | 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.024112 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.027094 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.025348 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027043 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.031701 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.027469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021775 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8370497790 22.7772831396 2 0.8424854163 22.9251943532 3 1.2241331788 33.3103582536 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.105127709883931 @@ 8 2 -107.099692072635833 @@ 8 3 -106.718044310058943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7814 % Double Excitation Contribution : 2.2186 % ||T1||/||T2|| : 6.6387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.674636 | | 7 2 | 1 1 | 7 | | -0.674636 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.033199 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.033199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4964 % Double Excitation Contribution : 2.5036 % ||T1||/||T2|| : 6.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.678005 | | 7 2 | 1 1 | 7 | | 0.678005 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.033910 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.033910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197481 Printed all double excitations greater than 0.031645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2362 % Double Excitation Contribution : 2.7638 % ||T1||/||T2|| : 5.9315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.982338 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.043322 | | 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.042722 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.043322 | | 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.042722 | | 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.046278 | | 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.034660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.033249 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8078685131 21.9832205015 2 0.8373722028 22.7860567366 3 1.2026405352 32.7255136699 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.134308975784279 @@ 8 2 -107.104805286116388 @@ 8 3 -106.739536953696245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3556 % Double Excitation Contribution (+/-): 0.1807 % / 0.4637 % ||T1||/||T2|| : 12.4175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.669361 | | 6 3 | 2 1 | 16 | | -0.210455 | | 7 2 | 1 1 | 7 | | 0.669361 | | 7 2 | 2 1 | 8 | | -0.210455 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004408 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003361 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004320 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003761 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004545 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003983 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004545 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003761 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004408 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010592 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004320 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006603 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003361 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004315 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008105 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004664 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003991 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003360 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006017 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004443 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004941 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005997 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005333 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.009105 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.003215 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003258 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.006267 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003221 | | 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.003773 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005855 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.004761 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003648 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004315 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005333 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003991 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003360 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006017 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004443 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008105 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004664 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004941 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005997 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.003773 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.009105 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.003215 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003258 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005855 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.004761 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.006267 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003221 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003648 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004842 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.003806 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004047 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004253 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005619 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004303 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015494 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005295 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005635 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.008695 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.009855 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.007749 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.010204 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.013107 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004214 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006039 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003229 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.003701 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003721 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004891 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006466 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005268 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005873 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.003379 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.010783 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.005473 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.003917 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.005931 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004174 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004079 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005488 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004554 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004174 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004842 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.003806 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004047 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004253 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005619 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004303 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010592 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.013107 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004214 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006603 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006039 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003229 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.008695 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.009855 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.007749 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.010204 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003721 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015494 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005295 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005635 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.010783 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004891 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006466 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005268 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005873 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.003379 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.005473 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003917 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.005931 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004079 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005488 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004554 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.003701 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1843 % Double Excitation Contribution (+/-): 0.2182 % / 0.5975 % ||T1||/||T2|| : 11.0271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.679353 | | 7 2 | 1 1 | 7 | | 0.679353 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | 0.004255 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | 0.004336 | | 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.003820 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004810 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | 0.004674 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | 0.004010 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004121 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004774 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.004047 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004680 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004774 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.004121 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004255 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | -0.004336 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | -0.003820 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010979 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004674 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007264 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | 0.004810 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | -0.004010 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | -0.004447 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | 0.006304 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | -0.004587 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.015305 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | -0.006998 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006858 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006304 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.004587 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005184 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.004415 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | -0.010332 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.010036 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | 0.005184 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.007345 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.009504 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005543 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005927 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.004886 | | 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | 0.004317 | | 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | -0.005543 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003877 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004447 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.015305 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006998 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.006858 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006304 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004587 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.006304 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004587 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.010036 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007345 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | 0.004415 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.004317 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005543 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.009504 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005927 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | 0.004886 | | 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | 0.005543 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | -0.003877 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005098 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.003988 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004255 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004336 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005880 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004499 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016289 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005484 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005897 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009235 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.010622 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.008106 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.010781 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014308 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005347 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006431 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004572 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003820 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005027 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006695 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005528 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006208 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.011517 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.005900 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.004010 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006123 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004461 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004444 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005814 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004937 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.004461 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.005098 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | -0.003988 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004255 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004336 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005880 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004499 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.010979 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.014308 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | -0.005347 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | 0.007264 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | -0.006431 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.009235 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.010622 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.008106 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.010781 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.003820 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.016289 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | -0.005484 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | -0.005897 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011517 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005027 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.006695 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.005528 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.006208 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.005900 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.004010 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006123 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004444 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005814 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004937 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | 0.004047 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.004572 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.004680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.003613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2299 % Double Excitation Contribution (+/-): 0.1808 % / 0.5893 % ||T1||/||T2|| : 11.3516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.978681 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.020979 | | 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.020661 | | 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.020979 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.020661 | | 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.019068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199228 Printed all double excitations greater than 0.017551 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -107.9421774888983947 Iter. 1: Coupled cluster CCSD energy : -107.9496718210988462 Iter. 2: Coupled cluster CCSD energy : -107.9536071579679941 Iter. 3: Coupled cluster CCSD energy : -107.9535406406362483 Iter. 4: Coupled cluster CCSD energy : -107.9535569446706802 Iter. 5: Coupled cluster CCSD energy : -107.9535613831503156 Iter. 6: Coupled cluster CCSD energy : -107.9535611999866660 Iter. 7: Coupled cluster CCSD energy : -107.9535613774232985 Iter. 8: Coupled cluster CCSD energy : -107.9535613680077546 CCSD energy converged to within 0.10D-07 is -107.953561368008 Final 2-norm of the CC vector function: 1.12855938D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.6387066253 Total RSTAR energy: -107.9421774889 Total CCSD energy: -107.9535613680 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7290136759 19.8374712293 2 0.7466662257 20.3178215428 3 0.8187254701 22.2786533292 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.224547692103599 @@ 1 2 -107.206895142357467 @@ 1 3 -107.134835897913817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5935 % Double Excitation Contribution : 4.4065 % ||T1||/||T2|| : 4.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.587076 | | 1 1 | 2 2 | 15 | | 0.310661 | | 5 5 | 1 1 | 41 | | 0.710917 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.042383 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.046213 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.043620 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.043620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195544 Printed all double excitations greater than 0.041983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9415 % Double Excitation Contribution : 4.0585 % ||T1||/||T2|| : 4.8621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.771371 | | 5 5 | 1 1 | 41 | | 0.566935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.049478 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.079259 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.048008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195900 Printed all double excitations greater than 0.040291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1567 % Double Excitation Contribution : 4.8433 % ||T1||/||T2|| : 4.4325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.905538 | | 5 5 | 1 1 | 41 | | -0.301969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.076091 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045629 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.044721 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.054958 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.051660 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.054958 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.051660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195097 Printed all double excitations greater than 0.044015 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6426060157 17.4861991889 2 0.7143441904 19.4382942237 3 0.8066334583 21.9496129502 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.310955352306607 @@ 1 2 -107.239217177587406 @@ 1 3 -107.146927909716638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3076 % Double Excitation Contribution (+/-): 0.2004 % / 0.4920 % ||T1||/||T2|| : 11.9759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.702692 | | 1 1 | 2 2 | 15 | | 0.212033 | | 5 5 | 1 1 | 41 | | 0.650831 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.016678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6140 % Double Excitation Contribution (+/-): 0.3127 % / 1.0734 % ||T1||/||T2|| : 8.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.665387 | | 1 1 | 2 2 | 15 | | -0.431118 | | 5 5 | 1 1 | 41 | | -0.588811 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.033080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4173 % Double Excitation Contribution (+/-): 0.3490 % / 1.2337 % ||T1||/||T2|| : 7.8855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.865314 | | 5 5 | 1 1 | 41 | | -0.442444 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.038316 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.026828 | | 1 6 5 2 | 2 2 1 1 | 46 30 | (-) 4308 | 0.025374 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.026828 | | 1 7 5 3 | 2 2 1 1 | 46 38 | (-) 4316 | 0.025374 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.026196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025161 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6365232644 17.3206791073 2 0.7205702617 19.6077142415 3 0.9466454997 25.7595344040 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.317038103565750 @@ 2 2 -107.232991106304979 @@ 2 3 -107.006915868268237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6035 % Double Excitation Contribution : 4.3965 % ||T1||/||T2|| : 4.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.963608 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.050250 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.078507 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056507 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.052677 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.050431 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195554 Printed all double excitations greater than 0.041936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5356 % Double Excitation Contribution : 4.4644 % ||T1||/||T2|| : 4.6260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.972113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.086273 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.048278 | | 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.043131 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.050829 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.050443 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.051974 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195485 Printed all double excitations greater than 0.042258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9529 % Double Excitation Contribution : 4.0471 % ||T1||/||T2|| : 4.8692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.971083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.051469 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.064479 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048196 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.047910 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045249 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.042092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195911 Printed all double excitations greater than 0.040235 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5479126430 14.9094614420 2 0.7040754820 19.1588684546 3 0.9322919568 25.3689546310 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.405648725015055 @@ 2 2 -107.249485885968667 @@ 2 3 -107.021269411256796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1058 % Double Excitation Contribution (+/-): 0.1576 % / 0.7366 % ||T1||/||T2|| : 10.5277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.954749 | | 6 5 | 2 1 | 32 | | -0.255440 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.019117 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021606 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.025222 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024484 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.024673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7325 % Double Excitation Contribution (+/-): 0.2675 % / 1.0000 % ||T1||/||T2|| : 8.8260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.980204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.025976 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.024676 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.026452 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026598 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.025080 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026218 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.025264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7439 % Double Excitation Contribution (+/-): 0.3052 % / 0.9510 % ||T1||/||T2|| : 8.8663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.970495 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.025744 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.024382 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.024493 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.027297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022415 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6365232644 17.3206791073 2 0.7205702617 19.6077142415 3 0.9466454997 25.7595344040 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.317038103565764 @@ 3 2 -107.232991106304965 @@ 3 3 -107.006915868268209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6035 % Double Excitation Contribution : 4.3965 % ||T1||/||T2|| : 4.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.963608 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.050250 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.052677 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.050431 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.078507 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056507 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195554 Printed all double excitations greater than 0.041936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5356 % Double Excitation Contribution : 4.4644 % ||T1||/||T2|| : 4.6260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.972113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.086273 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.048278 | | 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.043131 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.051974 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.050596 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.050829 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195485 Printed all double excitations greater than 0.042258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9529 % Double Excitation Contribution : 4.0471 % ||T1||/||T2|| : 4.8692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.971083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.064479 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.047910 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.051469 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048196 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045249 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.042092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195911 Printed all double excitations greater than 0.040235 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5479126430 14.9094614420 2 0.7040754820 19.1588684546 3 0.9322919568 25.3689546310 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.405648725015055 @@ 3 2 -107.249485885968667 @@ 3 3 -107.021269411256782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1058 % Double Excitation Contribution (+/-): 0.1576 % / 0.7366 % ||T1||/||T2|| : 10.5277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.954749 | | 7 5 | 2 1 | 32 | | -0.255440 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.019117 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.025222 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024484 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021606 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.024673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7325 % Double Excitation Contribution (+/-): 0.2675 % / 1.0000 % ||T1||/||T2|| : 8.8260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.980204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.025976 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.024676 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.026452 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.026218 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.025264 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026598 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.025080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7439 % Double Excitation Contribution (+/-): 0.3052 % / 0.9510 % ||T1||/||T2|| : 8.8663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.970495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.025744 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.024493 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.024382 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.027297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022415 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9516756232 25.8964110272 2 0.9546795399 25.9781517579 3 1.2083710640 32.8814492897 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.001885744770448 @@ 4 2 -106.998881828096884 @@ 4 3 -106.745190304043632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2144 % Double Excitation Contribution : 3.7856 % ||T1||/||T2|| : 5.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.692229 | | 3 2 | 1 1 | 7 | | 0.692229 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044376 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041245 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.039224 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.039224 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041245 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1689 % Double Excitation Contribution : 3.8311 % ||T1||/||T2|| : 5.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.692107 | | 3 2 | 1 1 | 7 | | 0.692107 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.010175 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.010175 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.017363 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | 0.016246 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012312 | | 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | 0.012246 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017363 | | 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.012246 | | 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012312 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.019812 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.019402 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.030850 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.022447 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017363 | | 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012312 | | 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.012246 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.016246 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017363 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012312 | | 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | 0.012246 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | 0.012223 | | 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.012223 | | 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.012223 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.012223 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.025203 | | 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.011808 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.019812 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.030850 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.019402 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.022447 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | 0.025203 | | 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | -0.011808 | | 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010720 | | 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010801 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | 0.008879 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010720 | | 4 1 1 1 | 3 2 2 2 | 6 15 | 1772 | 0.008916 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037970 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.012603 | | 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010720 | | 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010801 | | 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.011063 | | 3 1 2 1 | 2 3 1 2 | 8 16 | 1797 | -0.012719 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037970 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.038613 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.022900 | | 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010801 | | 2 1 3 1 | 6 2 1 2 | 19 15 | 1785 | -0.010686 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | -0.016645 | | 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.014831 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.036743 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.020316 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.009658 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.014526 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.038613 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.022900 | | 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010801 | | 4 2 1 2 | 3 6 2 1 | 6 32 | 2163 | 0.010686 | | 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.011063 | | 4 2 1 2 | 2 7 1 1 | 2 33 | 2182 | 0.012719 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.008879 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.016645 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.036743 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.020316 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.009658 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.014526 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.012603 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010720 | | 2 2 3 2 | 3 5 1 1 | 16 31 | 2150 | -0.008916 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.037970 | | 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.014831 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.037970 | | 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.009658 | | 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.009658 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.008606 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.008509 | | 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009699 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.029050 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.023006 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.008606 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010818 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.008509 | | 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009699 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.029050 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.023006 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | 0.010818 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.014067 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.014067 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.009760 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.007866 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.009394 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.009760 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.009394 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.009760 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.007866 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.009760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.007829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.9628 % Double Excitation Contribution : 44.0372 % ||T1||/||T2|| : 1.1273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.746178 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.408724 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.402173 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.147913 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.147913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.149617 Printed all double excitations greater than 0.132721 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9377329127 25.5170105728 2 0.9562685957 26.0213921658 3 1.2130943353 33.0099760396 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.015828455343382 @@ 4 2 -106.997292772298707 @@ 4 3 -106.740467032750701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8958 % Double Excitation Contribution (+/-): 0.2362 % / 0.8680 % ||T1||/||T2|| : 9.4638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.700810 | | 3 2 | 1 1 | 7 | | 0.700810 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004812 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004812 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007125 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.004945 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.004778 | | 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.004984 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004946 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008858 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006139 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006173 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005315 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009307 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.004893 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009431 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.013866 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010474 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004946 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008858 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006173 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006139 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.004945 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.004778 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007125 | | 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.004984 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006190 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.007575 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006190 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.009296 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.012717 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005535 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005953 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005315 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009307 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.013866 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.004893 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009431 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010474 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.009296 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.012717 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.005953 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005535 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004828 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.004571 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005534 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006341 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004575 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017578 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005327 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006516 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006022 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006762 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.015810 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011447 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.020214 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010558 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.011567 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005498 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005368 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006768 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008547 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008102 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007306 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.013280 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.018847 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007169 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010586 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.004851 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007278 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011447 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.020214 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.010558 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.011567 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005498 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005368 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006022 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006762 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004828 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006768 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008547 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.013280 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.018847 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.007169 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.010586 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004851 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007278 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005327 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006516 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004571 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005534 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006341 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004575 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.015810 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007306 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017578 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008102 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004396 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004237 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004700 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.014206 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011164 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004396 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004237 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004700 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.014206 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011164 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006777 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006777 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.004750 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005008 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.004986 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.004750 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005008 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.004986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.004203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7975 % Double Excitation Contribution (+/-): 0.2436 % / 0.9589 % ||T1||/||T2|| : 9.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.701526 | | 3 2 | 1 1 | 7 | | 0.701526 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008202 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005083 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005175 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005175 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007359 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.005180 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005017 | | 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005135 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007359 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005135 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006069 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010244 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005067 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009862 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.015193 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011200 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007359 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005135 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005180 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005017 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007359 | | 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005135 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.004759 | | 4 1 2 2 | 3 6 1 1 | 17 20 | (-) 739 | -0.004575 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.004643 | | 1 1 3 2 | 11 1 1 1 | 28 15 | (-) 560 | 0.004575 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.010101 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.013523 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005984 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006082 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006069 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.010244 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.015193 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005067 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.009862 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.011200 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.010101 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.013523 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006082 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005984 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005484 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005555 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005185 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.004657 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005484 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006444 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004550 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020708 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005257 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006444 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005484 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005555 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006128 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006916 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.017308 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011081 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.020277 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010315 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.011457 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005555 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005429 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006677 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008463 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009204 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007156 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.013016 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.018833 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007028 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010550 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.004931 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007365 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.011081 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.020277 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010315 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011457 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005555 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | -0.005429 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006128 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.006916 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005185 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006677 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.008463 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013016 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.018833 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007028 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010550 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.004931 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007365 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005257 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.006444 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004657 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005484 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006444 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | 0.004550 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.017308 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007156 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020708 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009204 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.004931 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.004931 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004530 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | 0.004541 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.014160 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.011427 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.004530 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004541 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.014160 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011427 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007029 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007029 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005511 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005255 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006451 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.005511 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.005255 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.006451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.004386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7445 % Double Excitation Contribution (+/-): 0.2168 % / 1.0387 % ||T1||/||T2|| : 8.8684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.988366 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.022989 | | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.026900 | | 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.025194 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.026900 | | 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.025194 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.026382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022410 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6982458120 19.0002350643 2 0.7301716508 19.8689813298 3 0.8049237908 21.9030905306 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.255315555972842 @@ 5 2 -107.223389717183125 @@ 5 3 -107.148637577229593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5423 % Double Excitation Contribution : 4.4577 % ||T1||/||T2|| : 4.6296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.893587 | | 5 1 | 1 2 | 15 | | 0.314472 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.046476 | | 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.042522 | | 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.042522 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.051901 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.097435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195492 Printed all double excitations greater than 0.042226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1889 % Double Excitation Contribution : 4.8111 % ||T1||/||T2|| : 4.4481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.296154 | | 1 5 | 2 1 | 46 | | 0.487074 | | 5 1 | 1 2 | 15 | | 0.789014 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.050086 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.057448 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.079209 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.049342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195130 Printed all double excitations greater than 0.043868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1076 % Double Excitation Contribution : 4.8924 % ||T1||/||T2|| : 4.4091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.842301 | | 5 1 | 1 2 | 15 | | -0.450119 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.048145 | | 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.053032 | | 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.053032 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.048145 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.083870 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.050839 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.048794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044237 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6383548172 17.3705181939 2 0.7138532026 19.4249337661 3 0.7733835527 21.0448369945 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.315206550779308 @@ 5 2 -107.239708165385863 @@ 5 3 -107.180177815297938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3070 % Double Excitation Contribution (+/-): 0.1376 % / 0.5554 % ||T1||/||T2|| : 11.9708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.809421 | | 5 1 | 1 2 | 15 | | 0.516240 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003479 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.007879 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.005892 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004594 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006783 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003566 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005266 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008090 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004463 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007860 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010168 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004326 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004202 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010168 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004326 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.008882 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.008560 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.003357 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004861 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006316 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006719 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005400 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008614 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015511 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008808 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.016453 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.003457 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004498 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005400 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008614 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015511 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006316 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008808 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.016453 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.003457 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004498 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006719 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004861 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012579 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003495 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004470 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012579 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003495 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004470 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.006733 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.012316 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009505 | | 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.003397 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004327 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006300 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.008815 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004948 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006893 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004392 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007437 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003660 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007515 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.005284 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.007164 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.003472 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.003868 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004233 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.011233 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009040 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010251 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.003964 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007845 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006951 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005892 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.010271 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.006438 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007003 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008879 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005055 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005131 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004074 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004815 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005892 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.003868 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.011233 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004233 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003472 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009040 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010251 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.003964 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007845 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006951 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.010271 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.006438 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007003 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005892 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008879 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005055 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005131 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004074 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004815 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005892 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004815 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.003330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7413 % Double Excitation Contribution (+/-): 0.2312 % / 1.0276 % ||T1||/||T2|| : 8.8569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.533110 | | 1 5 | 2 1 | 46 | | 0.553386 | | 5 1 | 1 2 | 15 | | 0.624311 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.026034 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2734 % Double Excitation Contribution (+/-): 0.1878 % / 0.5388 % ||T1||/||T2|| : 11.6888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.657728 | | 6 2 | 2 1 | 30 | | 0.236188 | | 7 3 | 1 1 | 37 | | -0.657728 | | 7 3 | 2 1 | 38 | | 0.236188 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.006243 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010543 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005482 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.011828 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.005278 | | 5 2 1 2 | 3 2 2 1 | 17 28 | (-) 1556 | -0.006543 | | 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | -0.003914 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003925 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004209 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004801 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003676 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.007013 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.010455 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004514 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004448 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.007588 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009828 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004687 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006693 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004858 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.005622 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013791 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003445 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003925 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004209 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004801 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.003676 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.007013 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.010455 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007588 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009828 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004687 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006693 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004858 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.005622 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004514 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004448 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.010821 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010543 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007310 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003511 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005482 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004472 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.013791 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.006243 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003445 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.011828 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.005278 | | 1 3 5 3 | 6 2 1 1 | 50 35 | (-) 1988 | -0.006543 | | 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | -0.003914 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004031 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004445 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007887 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.007887 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005460 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.004623 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004172 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009209 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.005306 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009209 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.005306 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004445 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005437 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.007348 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003430 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003560 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004506 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.004623 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (+) 3831 | -0.005796 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.005993 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.007554 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006657 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006215 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003543 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008339 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.005148 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003856 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008339 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005148 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006229 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005018 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004031 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009209 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.005306 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004445 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003560 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007887 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.005460 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.004623 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004172 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004445 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009209 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.005306 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005437 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.007348 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003430 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.007887 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.004623 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004506 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008339 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005148 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.006229 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.007554 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006657 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003543 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008339 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.005148 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (+) 5465 | -0.005796 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.005993 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003856 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006215 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005018 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004209 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004209 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010821 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007310 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003511 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.003410 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6160619700 16.7638989624 2 0.7017583740 19.0958167370 3 0.9950166433 27.0757801759 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.337499398024320 @@ 6 2 -107.251802994023549 @@ 6 3 -106.958544724715566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5191 % Double Excitation Contribution : 4.4809 % ||T1||/||T2|| : 4.6170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.940203 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.074302 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.047440 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.048606 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054470 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.059272 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.048276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9038 % Double Excitation Contribution : 4.0962 % ||T1||/||T2|| : 4.8387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.960370 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.048297 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.050216 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.049645 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.048687 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.060722 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.046971 | | 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | 0.043416 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.061386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3796 % Double Excitation Contribution : 4.6204 % ||T1||/||T2|| : 4.5435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.965454 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048204 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.056302 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.047205 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.079297 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.045569 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.050143 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.055663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195325 Printed all double excitations greater than 0.042990 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5667394467 15.4217648313 2 0.6941549616 18.8889173613 3 0.9851732380 26.8079274916 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.386821921300935 @@ 6 2 -107.259406406409624 @@ 6 3 -106.968388130043053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0137 % Double Excitation Contribution (+/-): 0.1970 % / 0.7893 % ||T1||/||T2|| : 10.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.950480 | | 6 1 | 2 2 | 10 | | -0.259319 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025013 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.026106 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021614 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023923 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.021933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8652 % Double Excitation Contribution (+/-): 0.1782 % / 0.9567 % ||T1||/||T2|| : 9.3338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.982218 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.024693 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.025466 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025916 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.024763 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.037330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6285 % Double Excitation Contribution (+/-): 0.3019 % / 1.0695 % ||T1||/||T2|| : 8.4803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.964253 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.028679 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.023712 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.029532 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.028806 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.026103 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.028710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023422 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6160619700 16.7638989624 2 0.7017583740 19.0958167370 3 0.9950166433 27.0757801759 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.337499398024320 @@ 7 2 -107.251802994023549 @@ 7 3 -106.958544724715566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5191 % Double Excitation Contribution : 4.4809 % ||T1||/||T2|| : 4.6170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.940203 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.048606 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054470 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.074302 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.047440 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.059272 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.048276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9038 % Double Excitation Contribution : 4.0962 % ||T1||/||T2|| : 4.8387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.960370 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.048687 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.049645 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.060722 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.050216 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.048297 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.046971 | | 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | 0.043416 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.061386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3796 % Double Excitation Contribution : 4.6204 % ||T1||/||T2|| : 4.5435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.965454 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048204 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.045569 | | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.050143 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.055663 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.047205 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.056302 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.079297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195325 Printed all double excitations greater than 0.042990 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5667394467 15.4217648313 2 0.6941549616 18.8889173613 3 0.9851732380 26.8079274916 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.386821921300935 @@ 7 2 -107.259406406409610 @@ 7 3 -106.968388130043053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0137 % Double Excitation Contribution (+/-): 0.1970 % / 0.7893 % ||T1||/||T2|| : 10.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.950480 | | 7 1 | 2 2 | 10 | | -0.259319 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.026106 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021614 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025013 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023923 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.021933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8652 % Double Excitation Contribution (+/-): 0.1782 % / 0.9567 % ||T1||/||T2|| : 9.3338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.982218 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.024763 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025916 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.025466 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.024693 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.037330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6285 % Double Excitation Contribution (+/-): 0.3019 % / 1.0695 % ||T1||/||T2|| : 8.4803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.964253 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.028806 | | 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.026103 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.028710 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.023712 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.028679 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.029532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023422 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8336551709 22.6849111534 2 0.8363508204 22.7582635096 3 1.2158091970 33.0838511864 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.119906197129595 @@ 8 2 -107.117210547558443 @@ 8 3 -106.737752170978581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2504 % Double Excitation Contribution : 2.7496 % ||T1||/||T2|| : 5.9472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.671771 | | 7 2 | 1 1 | 7 | | -0.671771 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.010626 | | 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | -0.007168 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.011849 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.008557 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.006822 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.012264 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.008557 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.011415 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007833 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.010456 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.010456 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007833 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.010626 | | 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | 0.007168 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.011849 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.006822 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.012264 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.008557 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.008557 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.011415 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008264 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006808 | | 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | 0.006665 | | 6 3 1 1 | 2 1 2 1 | 10 1 | 1321 | 0.006793 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.007077 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.018478 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | -0.011009 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.007684 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007603 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.015892 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | -0.013079 | | 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | -0.007774 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | 0.013118 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.018478 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.011009 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.007684 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010651 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.016059 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.007323 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.015892 | | 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | -0.007774 | | 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.008147 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.016823 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.009506 | | 5 1 2 3 | 1 2 1 1 | 17 19 | 2048 | -0.008295 | | 5 1 2 3 | 6 2 1 1 | 22 19 | 2053 | -0.008295 | | 2 1 5 3 | 2 1 1 1 | 35 18 | 2026 | -0.016823 | | 2 1 5 3 | 3 1 1 1 | 36 18 | 2027 | 0.009506 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011518 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008264 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006808 | | 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | -0.006665 | | 7 2 1 1 | 2 1 2 1 | 10 1 | 2841 | -0.006793 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.007077 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.007684 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.015892 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.015892 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | 0.013079 | | 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | 0.007774 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | -0.013118 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.018478 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.011009 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.018478 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | 0.011009 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010651 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.016059 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.007684 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.007323 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007603 | | 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | -0.007774 | | 7 1 1 2 | 5 8 2 1 | 13 22 | 3684 | -0.008295 | | 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.008147 | | 5 1 3 2 | 10 7 1 1 | 29 21 | 3660 | -0.016823 | | 5 1 3 2 | 11 7 1 1 | 30 21 | 3661 | 0.009506 | | 5 1 3 2 | 5 8 1 1 | 24 22 | 3695 | 0.008295 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.016823 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.009506 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011518 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.010626 | | 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | -0.007619 | | 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | -0.007168 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.032093 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.015020 | | 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | 0.010665 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.008557 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007175 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.021213 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.022719 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.024353 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.009389 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | 0.011116 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.008557 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.006977 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011849 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.014386 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.012728 | | 6 1 3 1 | 4 1 1 2 | 18 14 | 4694 | -0.006928 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.024864 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.011462 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011415 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014670 | | 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | 0.008759 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.011724 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008859 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.006961 | | 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | -0.008759 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.010626 | | 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | 0.007619 | | 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | -0.007168 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.024353 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.009389 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | -0.011116 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.008557 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.021213 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.022719 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011849 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.032093 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.015020 | | 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | -0.010665 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.008557 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007175 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.024864 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.014386 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.012728 | | 4 2 5 2 | 3 5 1 1 | 25 31 | 5126 | 0.006928 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.011462 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.011415 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014670 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.011724 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008859 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.006961 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.006977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.006633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3069 % Double Excitation Contribution : 3.6931 % ||T1||/||T2|| : 5.1066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.672618 | | 7 2 | 1 1 | 7 | | 0.672618 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.055666 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.055666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.196272 Printed all double excitations greater than 0.038435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9718 % Double Excitation Contribution : 5.0282 % ||T1||/||T2|| : 4.3460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.970311 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.050026 | | 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.047851 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.050026 | | 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.047851 | | 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.054062 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.049276 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.049276 | | 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.049205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194907 Printed all double excitations greater than 0.044847 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8045468455 21.8928333276 2 0.8303586784 22.5952090293 3 1.1840198024 32.2188177541 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.149014522516808 @@ 8 2 -107.123202689635050 @@ 8 3 -106.769541565651537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2543 % Double Excitation Contribution (+/-): 0.1597 % / 0.5860 % ||T1||/||T2|| : 11.5367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.667906 | | 6 3 | 2 1 | 16 | | -0.214108 | | 7 2 | 1 1 | 7 | | 0.667906 | | 7 2 | 2 1 | 8 | | -0.214108 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004177 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004332 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003966 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004841 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003798 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004841 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003966 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004177 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008634 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004332 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005635 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004137 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003543 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009288 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005520 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004214 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006523 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005235 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006084 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005169 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005544 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007952 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003696 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007663 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003818 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.008490 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005261 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004868 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003622 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008014 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004534 | | 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004276 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005979 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005924 | | 2 1 5 3 | 1 2 1 1 | 34 19 | (-) 2065 | 0.003505 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005266 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004137 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003543 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007663 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006523 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003818 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005235 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006084 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005169 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009288 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005520 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005544 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007952 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004214 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003696 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004276 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.008490 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005261 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003622 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005979 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005924 | | 5 1 3 2 | 9 8 1 1 | 28 22 | (-) 3699 | 0.003505 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008014 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004534 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004868 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005266 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.003912 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.003953 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005465 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004899 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.003807 | | 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003543 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015381 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006119 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005142 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.008014 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.010080 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.007199 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.011011 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.011935 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004654 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005470 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004350 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005924 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004645 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007041 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004962 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006154 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.011929 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.005523 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005777 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007217 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004209 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004023 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005809 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004222 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003548 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004209 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.003912 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.003953 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005465 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004899 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.003807 | | 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003543 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008634 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.011935 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004654 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005635 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005470 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004350 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.008014 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.010080 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.007199 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.011011 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005924 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015381 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006119 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005142 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.011929 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004645 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007041 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004962 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006154 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.005523 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005777 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007217 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004023 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005809 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004222 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003548 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.003454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8679 % Double Excitation Contribution (+/-): 0.1941 % / 0.9380 % ||T1||/||T2|| : 9.3452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.676636 | | 7 2 | 1 1 | 7 | | 0.676636 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.028934 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.028934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7162 % Double Excitation Contribution (+/-): 0.2232 % / 7.0606 % ||T1||/||T2|| : 3.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.951888 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.154106 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.059019 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.154106 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.059019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.192579 Printed all double excitations greater than 0.053977 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -107.9535613680077546 Iter. 1: Coupled cluster CC3 energy : -107.9620359200095265 Iter. 2: Coupled cluster CC3 energy : -107.9621967841692225 Iter. 3: Coupled cluster CC3 energy : -107.9623308610305941 Iter. 4: Coupled cluster CC3 energy : -107.9623365532837482 Iter. 5: Coupled cluster CC3 energy : -107.9623345889627331 Iter. 6: Coupled cluster CC3 energy : -107.9623349619004671 Iter. 7: Coupled cluster CC3 energy : -107.9623349748896288 Iter. 8: Coupled cluster CC3 energy : -107.9623349740173666 CC3 energy converged to within 0.10D-07 is -107.962334974017 Final 2-norm of the CC vector function: 3.27820578D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.6387066253 Total RSTAR energy: -107.9535613680 Total CC3 energy: -107.9623349740 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.818725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7279089828 19.8074109995 2 0.7450815537 20.2747004259 3 0.8169818408 22.2312067637 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.234425991266093 @@ 1 2 -107.217253420300835 @@ 1 3 -107.145353133176769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5165 % Double Excitation Contribution : 5.4835 % ||T1||/||T2|| : 4.1517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.602040 | | 1 1 | 2 2 | 15 | | 0.305066 | | 5 5 | 1 1 | 41 | | 0.693604 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051274 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.052303 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.052303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194439 Printed all double excitations greater than 0.046834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1587 % Double Excitation Contribution : 4.8413 % ||T1||/||T2|| : 4.4335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.741730 | | 5 5 | 1 1 | 41 | | 0.595744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.055343 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.090120 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.044467 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.051732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195099 Printed all double excitations greater than 0.044006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9095 % Double Excitation Contribution : 6.0905 % ||T1||/||T2|| : 3.9267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.900843 | | 5 5 | 1 1 | 41 | | -0.298723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.088453 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.052811 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.049563 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063783 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.056590 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063783 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.056590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193814 Printed all double excitations greater than 0.049358 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= 0.816982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.727907 19.807355 2 0.745080 20.274656 3 0.816981 22.231171 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 -107.145354459735699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5165 % Double Excitation Contribution : 5.4835 % ||T1||/||T2|| : 4.1517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.602064 | | 1 1 | 2 2 | 15 | | 0.305063 | | 5 5 | 1 1 | 41 | | 0.693586 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051273 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.052304 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.052304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194439 Printed all double excitations greater than 0.046834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1587 % Double Excitation Contribution : 4.8413 % ||T1||/||T2|| : 4.4335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.741724 | | 5 5 | 1 1 | 41 | | 0.595752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.055342 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.090120 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.044468 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.051732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195099 Printed all double excitations greater than 0.044006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9095 % Double Excitation Contribution : 6.0905 % ||T1||/||T2|| : 3.9267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.900844 | | 5 5 | 1 1 | 41 | | -0.298719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.088453 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.052812 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.049563 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063783 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.056590 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063783 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.056590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193814 Printed all double excitations greater than 0.049358 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= 0.745080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.727914 19.807549 2 0.745073 20.274461 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.217262210886986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5415 % Double Excitation Contribution : 5.4585 % ||T1||/||T2|| : 4.1617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.601895 | | 1 1 | 2 2 | 15 | | 0.305100 | | 5 5 | 1 1 | 41 | | 0.693889 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051125 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.052117 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.052117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194465 Printed all double excitations greater than 0.046727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1777 % Double Excitation Contribution : 4.8223 % ||T1||/||T2|| : 4.4426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.742494 | | 5 5 | 1 1 | 41 | | 0.595052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.055189 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.089827 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.044305 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.051640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.043919 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.727914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.727917 19.807637 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 -107.234417673728572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5470 % Double Excitation Contribution : 5.4530 % ||T1||/||T2|| : 4.1639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.601926 | | 1 1 | 2 2 | 15 | | 0.305110 | | 5 5 | 1 1 | 41 | | 0.693896 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051089 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.052080 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.052080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046703 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.806633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6424973491 17.4832422211 2 0.7136969829 19.4206828108 3 0.8051313433 21.9087383214 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.319837624886304 @@ 1 2 -107.248637991129712 @@ 1 3 -107.157203630739673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1726 % Double Excitation Contribution (+/-): 0.2512 % / 0.5762 % ||T1||/||T2|| : 10.9484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.706955 | | 1 1 | 2 2 | 15 | | 0.210080 | | 5 5 | 1 1 | 41 | | 0.645767 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.019811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2512 % Double Excitation Contribution (+/-): 0.3995 % / 1.3493 % ||T1||/||T2|| : 7.4955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.653981 | | 1 1 | 2 2 | 15 | | -0.429529 | | 5 5 | 1 1 | 41 | | -0.599923 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.039192 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.027333 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.027333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9727 % Double Excitation Contribution (+/-): 0.4476 % / 1.5797 % ||T1||/||T2|| : 6.9518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.865687 | | 5 5 | 1 1 | 41 | | -0.438929 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.044206 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.031278 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.031278 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.029691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028477 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= 0.805131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642496 17.483202 2 0.713693 19.420587 3 0.805127 21.908632 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 -107.157207535485313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1726 % Double Excitation Contribution (+/-): 0.2512 % / 0.5762 % ||T1||/||T2|| : 10.9484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.706958 | | 1 1 | 2 2 | 15 | | 0.210078 | | 5 5 | 1 1 | 41 | | 0.645764 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.019811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2512 % Double Excitation Contribution (+/-): 0.3995 % / 1.3493 % ||T1||/||T2|| : 7.4955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.653980 | | 1 1 | 2 2 | 15 | | -0.429524 | | 5 5 | 1 1 | 41 | | -0.599928 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.039192 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.027333 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.027333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9727 % Double Excitation Contribution (+/-): 0.4476 % / 1.5797 % ||T1||/||T2|| : 6.9518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.865691 | | 5 5 | 1 1 | 41 | | -0.438923 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.044206 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.031278 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.031278 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.029691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028476 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= 0.713693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642477 17.482681 2 0.713684 19.420321 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.248651292860927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1758 % Double Excitation Contribution (+/-): 0.2498 % / 0.5744 % ||T1||/||T2|| : 10.9696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.706897 | | 1 1 | 2 2 | 15 | | 0.210108 | | 5 5 | 1 1 | 41 | | 0.645861 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.019734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2619 % Double Excitation Contribution (+/-): 0.3969 % / 1.3413 % ||T1||/||T2|| : 7.5188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.654247 | | 1 1 | 2 2 | 15 | | -0.429468 | | 5 5 | 1 1 | 41 | | -0.599766 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.038984 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.027232 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.027232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026368 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.642477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642468 17.482439 Converged root to diff. 0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.319867152797897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1786 % Double Excitation Contribution (+/-): 0.2486 % / 0.5728 % ||T1||/||T2|| : 10.9882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.706935 | | 1 1 | 2 2 | 15 | | 0.210101 | | 5 5 | 1 1 | 41 | | 0.645848 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.019654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018126 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.946645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6362549871 17.3133789095 2 0.7196149244 19.5817181902 3 0.9433483976 25.6698156901 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.326079986917435 @@ 2 2 -107.242720049650899 @@ 2 3 -107.018986576448185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6924 % Double Excitation Contribution : 5.3076 % ||T1||/||T2|| : 4.2238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.958819 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.058364 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.090543 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061770 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.061572 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.055472 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.061238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194620 Printed all double excitations greater than 0.046077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4529 % Double Excitation Contribution : 5.5471 % ||T1||/||T2|| : 4.1264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.966589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.100931 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.055464 | | 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047917 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.058517 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055026 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.060400 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194374 Printed all double excitations greater than 0.047104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9221 % Double Excitation Contribution : 5.0779 % ||T1||/||T2|| : 4.3235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.966404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.059527 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.073478 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056353 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.056402 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053387 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.050717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045069 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= 0.943348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.636254 17.313358 2 0.719615 19.581718 3 0.943348 25.669802 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 -107.018987079403630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6924 % Double Excitation Contribution : 5.3076 % ||T1||/||T2|| : 4.2238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.958819 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.058363 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.090543 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061770 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.061572 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.055472 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.061238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194620 Printed all double excitations greater than 0.046077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4540 % Double Excitation Contribution : 5.5460 % ||T1||/||T2|| : 4.1269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.966596 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.100917 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.055459 | | 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047917 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.058513 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055021 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.060393 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194375 Printed all double excitations greater than 0.047100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9220 % Double Excitation Contribution : 5.0780 % ||T1||/||T2|| : 4.3235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.966403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.059527 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.073478 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056353 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.056402 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053388 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.050717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045069 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= 0.719615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.636277 17.313975 2 0.719611 19.581614 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.242723890913396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7527 % Double Excitation Contribution : 5.2473 % ||T1||/||T2|| : 4.2494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.959159 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057719 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.089777 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061533 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.060976 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.055227 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5320 % Double Excitation Contribution : 5.4680 % ||T1||/||T2|| : 4.1579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.966999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.099754 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.054865 | | 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047530 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.058018 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.054799 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.059840 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194455 Printed all double excitations greater than 0.046768 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.636277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.636286 17.314225 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.326048903608097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7726 % Double Excitation Contribution : 5.2274 % ||T1||/||T2|| : 4.2579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.959271 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057505 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.089525 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061451 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.060786 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.055145 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194702 Printed all double excitations greater than 0.045727 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.932292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5484473228 14.9240108196 2 0.7036992067 19.1486294813 3 0.9296545188 25.2971862924 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.413887651218730 @@ 2 2 -107.258635767335349 @@ 2 3 -107.032680455260774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9412 % Double Excitation Contribution (+/-): 0.1855 % / 0.8733 % ||T1||/||T2|| : 9.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.953699 | | 6 5 | 2 1 | 32 | | -0.256949 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022142 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023325 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.029174 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026820 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.028162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4242 % Double Excitation Contribution (+/-): 0.3386 % / 1.2372 % ||T1||/||T2|| : 7.9032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.978804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030295 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028303 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029374 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030560 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027282 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030318 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3949 % Double Excitation Contribution (+/-): 0.3976 % / 1.2075 % ||T1||/||T2|| : 7.8295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.969841 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029643 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028553 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.025767 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.028544 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025339 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= 0.929655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548445 14.923941 2 0.703694 19.148486 3 0.929650 25.297073 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 -107.032684610801269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9412 % Double Excitation Contribution (+/-): 0.1855 % / 0.8733 % ||T1||/||T2|| : 9.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.953699 | | 6 5 | 2 1 | 32 | | -0.256949 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022142 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023325 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.029174 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026820 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.028162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4242 % Double Excitation Contribution (+/-): 0.3386 % / 1.2372 % ||T1||/||T2|| : 7.9032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.978803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030295 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028303 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029374 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030560 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027282 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030318 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3949 % Double Excitation Contribution (+/-): 0.3976 % / 1.2075 % ||T1||/||T2|| : 7.8295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.969842 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029643 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028553 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.025767 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.028544 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025339 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= 0.703694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548451 14.924106 2 0.703672 19.147902 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.258662502139771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9515 % Double Excitation Contribution (+/-): 0.1839 % / 0.8647 % ||T1||/||T2|| : 9.7146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.953793 | | 6 5 | 2 1 | 32 | | -0.256724 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021886 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023241 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.028936 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026717 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.027918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4460 % Double Excitation Contribution (+/-): 0.3335 % / 1.2205 % ||T1||/||T2|| : 7.9594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.978884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029940 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028004 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029142 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030304 | | 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027176 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030049 | | 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024932 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548463 14.924449 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.413871535185891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9579 % Double Excitation Contribution (+/-): 0.1829 % / 0.8592 % ||T1||/||T2|| : 9.7448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.953858 | | 6 5 | 2 1 | 32 | | -0.256593 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021740 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023190 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.028784 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026648 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.027760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020417 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.946645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6362549871 17.3133789095 2 0.7196149244 19.5817181902 3 0.9433483976 25.6698156901 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.326079986917449 @@ 3 2 -107.242720049650899 @@ 3 3 -107.018986576448157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6924 % Double Excitation Contribution : 5.3076 % ||T1||/||T2|| : 4.2238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.958819 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.058364 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.061572 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.055472 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.090543 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061770 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.061238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194620 Printed all double excitations greater than 0.046077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4529 % Double Excitation Contribution : 5.5471 % ||T1||/||T2|| : 4.1264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.966589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.100931 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.055464 | | 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047917 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.060400 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055494 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.058517 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194374 Printed all double excitations greater than 0.047104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9221 % Double Excitation Contribution : 5.0779 % ||T1||/||T2|| : 4.3235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.966404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.073478 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.056402 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.059527 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056353 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053387 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.050717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045069 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= 0.943348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.636254 17.313358 2 0.719615 19.581718 3 0.943348 25.669802 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 -107.018987079403615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6924 % Double Excitation Contribution : 5.3076 % ||T1||/||T2|| : 4.2238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.958819 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.058363 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.061572 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.055472 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.090543 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061770 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.061238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194620 Printed all double excitations greater than 0.046077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4540 % Double Excitation Contribution : 5.5460 % ||T1||/||T2|| : 4.1269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.966596 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.100917 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.055459 | | 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047917 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.060393 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055488 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.058513 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194375 Printed all double excitations greater than 0.047100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9220 % Double Excitation Contribution : 5.0780 % ||T1||/||T2|| : 4.3235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.966403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.073478 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.056402 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.059527 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056353 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053388 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.050717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045069 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= 0.719615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.636277 17.313975 2 0.719611 19.581614 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.242723890913396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7527 % Double Excitation Contribution : 5.2473 % ||T1||/||T2|| : 4.2494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.959159 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057719 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.060976 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.055227 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.089777 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061533 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5320 % Double Excitation Contribution : 5.4680 % ||T1||/||T2|| : 4.1579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.966999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.099754 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.054865 | | 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047530 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.059840 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055249 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.058018 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.054799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194455 Printed all double excitations greater than 0.046768 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.636277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.636286 17.314225 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.326048903608097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7726 % Double Excitation Contribution : 5.2274 % ||T1||/||T2|| : 4.2579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.959271 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057505 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.060786 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.055145 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.089525 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061451 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194702 Printed all double excitations greater than 0.045727 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.932292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5484473228 14.9240108196 2 0.7036992067 19.1486294813 3 0.9296545188 25.2971862924 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.413887651218730 @@ 3 2 -107.258635767335349 @@ 3 3 -107.032680455260760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9412 % Double Excitation Contribution (+/-): 0.1855 % / 0.8733 % ||T1||/||T2|| : 9.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.953699 | | 7 5 | 2 1 | 32 | | -0.256949 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022142 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.029174 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026820 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023325 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.028162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4242 % Double Excitation Contribution (+/-): 0.3386 % / 1.2372 % ||T1||/||T2|| : 7.9032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.978804 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030295 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028303 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029374 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.030318 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027610 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030560 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3949 % Double Excitation Contribution (+/-): 0.3976 % / 1.2075 % ||T1||/||T2|| : 7.8295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.969841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029643 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.025767 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.028544 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028553 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025339 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= 0.929655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548445 14.923941 2 0.703694 19.148486 3 0.929650 25.297073 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 -107.032684610801255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9412 % Double Excitation Contribution (+/-): 0.1855 % / 0.8733 % ||T1||/||T2|| : 9.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.953699 | | 7 5 | 2 1 | 32 | | -0.256949 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022142 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.029174 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026820 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023325 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.028162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4242 % Double Excitation Contribution (+/-): 0.3386 % / 1.2372 % ||T1||/||T2|| : 7.9032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.978803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030295 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028303 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029374 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.030318 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027610 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030560 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3949 % Double Excitation Contribution (+/-): 0.3976 % / 1.2075 % ||T1||/||T2|| : 7.8295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.969842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029643 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.025767 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.028544 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028553 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025339 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= 0.703694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548451 14.924106 2 0.703672 19.147902 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.258662502139757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9515 % Double Excitation Contribution (+/-): 0.1839 % / 0.8647 % ||T1||/||T2|| : 9.7146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.953793 | | 7 5 | 2 1 | 32 | | -0.256724 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021886 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.028936 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026717 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023241 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.027918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4460 % Double Excitation Contribution (+/-): 0.3335 % / 1.2205 % ||T1||/||T2|| : 7.9594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.978884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029940 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028004 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029142 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.030049 | | 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027495 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030304 | | 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024932 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548463 14.924449 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.413871535185891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9579 % Double Excitation Contribution (+/-): 0.1829 % / 0.8592 % ||T1||/||T2|| : 9.7448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.953858 | | 7 5 | 2 1 | 32 | | -0.256593 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021740 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.028784 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026648 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023190 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.027760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020417 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.208371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9487910333 25.8179173425 2 0.9518858470 25.9021315067 3 1.1352047107 30.8904915407 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.013543940703087 @@ 4 2 -107.010449127019015 @@ 4 3 -106.827130263284943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2498 % Double Excitation Contribution : 4.7502 % ||T1||/||T2|| : 4.4779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.688768 | | 3 2 | 1 1 | 7 | | 0.688768 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049966 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047411 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.046131 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.046131 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047411 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195192 Printed all double excitations greater than 0.043590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1451 % Double Excitation Contribution : 4.8549 % ||T1||/||T2|| : 4.4269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.688416 | | 3 2 | 1 1 | 7 | | 0.688416 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045439 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.045439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195085 Printed all double excitations greater than 0.044068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5494 % Double Excitation Contribution : 93.4506 % ||T1||/||T2|| : 0.2647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.247746 | | 8 5 | 1 1 | 21 | | -0.061202 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.640916 | | 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.193974 | | 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.193974 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.593295 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.194622 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.194622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.051184 Printed all double excitations greater than 0.193340 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= 1.135205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.948828 25.818936 2 0.951923 25.903153 3 1.136963 30.938348 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= 1.136963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.948829 25.818961 2 0.951924 25.903159 3 1.136922 30.937224 Converged root to diff. 0.000041 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.825412861660567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2751 % Double Excitation Contribution : 4.7249 % ||T1||/||T2|| : 4.4905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.688859 | | 3 2 | 1 1 | 7 | | 0.688859 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049818 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047264 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045934 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.045934 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047264 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195218 Printed all double excitations greater than 0.043474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1728 % Double Excitation Contribution : 4.8272 % ||T1||/||T2|| : 4.4403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.688516 | | 3 2 | 1 1 | 7 | | 0.688516 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045241 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.045241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195113 Printed all double excitations greater than 0.043942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7824 % Double Excitation Contribution : 93.2176 % ||T1||/||T2|| : 0.2697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.252383 | | 8 5 | 1 1 | 21 | | -0.061214 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.639985 | | 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.194258 | | 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.194258 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.591867 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.194877 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.194877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.052086 Printed all double excitations greater than 0.193099 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= 0.951924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.948929 25.821674 2 0.952018 25.905718 Converged root to diff. -0.000094 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.010317317408862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3351 % Double Excitation Contribution : 4.6649 % ||T1||/||T2|| : 4.5207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.689075 | | 3 2 | 1 1 | 7 | | 0.689075 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049473 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046918 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045464 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.045464 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046918 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2361 % Double Excitation Contribution : 4.7639 % ||T1||/||T2|| : 4.4712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.688745 | | 3 2 | 1 1 | 7 | | 0.688745 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.044794 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.044794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043653 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.948929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.948929 25.821671 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 -107.013405985945070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3351 % Double Excitation Contribution : 4.6649 % ||T1||/||T2|| : 4.5207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.689075 | | 3 2 | 1 1 | 7 | | 0.689075 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049473 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046918 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045464 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.045464 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046918 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043197 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.213094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9354218393 25.4541230686 2 0.9535182227 25.9465507077 3 1.2120434657 32.9813804256 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.026913134679404 @@ 4 2 -107.008816751367107 @@ 4 3 -106.750291508270365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5840 % Double Excitation Contribution (+/-): 0.3081 % / 1.1079 % ||T1||/||T2|| : 8.3440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.699757 | | 3 2 | 1 1 | 7 | | 0.699757 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004990 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004990 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007711 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006216 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005742 | | 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005019 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005362 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009547 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006221 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006570 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006025 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010045 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005180 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009942 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016786 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011932 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005362 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009547 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006570 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006221 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006216 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005742 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007711 | | 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.005019 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006905 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008510 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006905 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011658 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015418 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006448 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.007287 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006025 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010045 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.016786 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.005180 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009942 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011932 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.011658 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.015418 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007287 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006448 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004937 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005366 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005932 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006722 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004803 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020576 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005587 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006748 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006277 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007060 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018438 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013655 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023791 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.013015 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013884 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005959 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005845 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007075 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008923 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008580 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007660 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.016045 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.022039 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008160 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011659 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005159 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007718 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.013655 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023791 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.013015 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.013884 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005959 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005845 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006277 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007060 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004937 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.007075 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008923 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.016045 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.022039 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.008160 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011659 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005159 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007718 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005587 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006748 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005366 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005932 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006722 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004803 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018438 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007660 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020576 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008580 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004775 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004894 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017608 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012988 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004775 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004894 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017608 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012988 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006995 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006995 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005353 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005042 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005588 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005342 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005353 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005588 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005342 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.004760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4496 % Double Excitation Contribution (+/-): 0.3199 % / 1.2306 % ||T1||/||T2|| : 7.9686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.700291 | | 3 2 | 1 1 | 7 | | 0.700291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008718 | | 3 2 1 1 | 1 1 2 1 | 8 1 | (-) 8 | -0.005135 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005978 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (-) 267 | -0.005135 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005391 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005391 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007922 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006546 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.006009 | | 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005156 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007922 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005156 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006795 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011013 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005422 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.010394 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.018530 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.012821 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007922 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005156 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006546 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.006009 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007922 | | 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005156 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.005552 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.005052 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012601 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.016512 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.006963 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.007499 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006795 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011013 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.018530 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005422 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.010394 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.012821 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012601 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016512 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007499 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006963 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005922 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.006067 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005260 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005466 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005922 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006827 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023646 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005526 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006675 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005922 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.006067 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006400 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007243 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020159 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013413 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023958 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012864 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013882 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.006067 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005936 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007002 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008852 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009775 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007513 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015899 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.022131 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008063 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011640 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005251 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007823 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.013413 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.023958 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012864 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.013882 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.006067 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | -0.005936 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006400 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.007243 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005260 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.007002 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.008852 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.015899 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.022131 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.008063 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.011640 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.005251 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007823 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005526 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.006675 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005466 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005922 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006827 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020159 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007513 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023646 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009775 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005251 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005251 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005019 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.018016 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.013513 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005019 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018016 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.013513 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007306 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007306 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006209 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005016 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005876 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006915 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.006209 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.005876 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.006915 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.004981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2493 % Double Excitation Contribution (+/-): 0.2900 % / 1.4607 % ||T1||/||T2|| : 7.4913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.986020 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.031898 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.031898 | | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.026531 | | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.030523 | | 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.027220 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.030523 | | 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.027220 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.029109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198242 Printed all double excitations greater than 0.026463 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= 1.212043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.935420 25.454078 2 0.953517 25.946505 3 1.212042 32.981348 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 -106.750292717861043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5840 % Double Excitation Contribution (+/-): 0.3081 % / 1.1079 % ||T1||/||T2|| : 8.3440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.699757 | | 3 2 | 1 1 | 7 | | 0.699757 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004990 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004990 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007711 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006216 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005742 | | 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005019 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005362 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009547 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006221 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006570 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006025 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010045 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005180 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009942 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016786 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011932 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005362 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009547 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006570 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006221 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006216 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005742 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007711 | | 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.005019 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006905 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008510 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006905 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011658 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015418 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006448 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.007287 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006025 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010045 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.016786 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.005180 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009942 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011932 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.011658 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.015418 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007287 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006448 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004937 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005366 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005932 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006722 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004803 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020576 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005587 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006748 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006277 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007060 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018438 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013655 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023791 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.013015 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013884 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005959 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005845 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007075 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008923 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008580 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007660 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.016045 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.022039 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008160 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011659 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005159 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007718 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.013655 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023791 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.013015 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.013884 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005959 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005845 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006277 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007060 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004937 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.007075 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008923 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.016045 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.022039 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.008160 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011659 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005159 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007718 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005587 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006748 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005366 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005932 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006722 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004803 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018438 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007660 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020576 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008580 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004775 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004894 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017608 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012988 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004775 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004894 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017608 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012988 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006995 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006995 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005353 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005042 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005588 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005342 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005353 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005588 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005342 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.004760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4496 % Double Excitation Contribution (+/-): 0.3199 % / 1.2306 % ||T1||/||T2|| : 7.9686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.700291 | | 3 2 | 1 1 | 7 | | 0.700291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008718 | | 3 2 1 1 | 1 1 2 1 | 8 1 | (-) 8 | -0.005135 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005978 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (-) 267 | -0.005135 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005391 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005391 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007922 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006546 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.006009 | | 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005156 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007922 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005156 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006795 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011013 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005422 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.010394 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.018530 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.012821 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007922 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005156 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006546 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.006009 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007922 | | 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005156 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.005552 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.005052 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012601 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.016512 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.006963 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.007499 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006795 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011013 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.018530 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005422 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.010394 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.012821 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012601 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016512 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007499 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006963 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005922 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.006067 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005260 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005466 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005922 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006827 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023646 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005526 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006675 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005922 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.006067 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006400 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007243 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020159 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013413 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023958 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012864 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013882 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.006067 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005936 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007002 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008852 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009775 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007513 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015899 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.022131 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008063 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011640 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005251 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007823 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.013413 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.023958 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012864 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.013882 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.006067 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | -0.005936 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006400 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.007243 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005260 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.007002 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.008852 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.015899 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.022131 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.008063 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.011640 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.005251 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007823 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005526 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.006675 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005466 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005922 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006827 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020159 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007513 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023646 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009775 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005251 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005251 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005019 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.018016 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.013513 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005019 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018016 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.013513 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007306 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007306 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006209 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005016 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005876 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006915 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.006209 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.005876 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.006915 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.004981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2493 % Double Excitation Contribution (+/-): 0.2900 % / 1.4607 % ||T1||/||T2|| : 7.4913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.986020 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.031898 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.031898 | | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.026531 | | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.030523 | | 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.027220 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.030523 | | 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.027220 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.029109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198242 Printed all double excitations greater than 0.026463 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= 0.953517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.935512 25.456583 2 0.953655 25.950264 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= 0.953655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.935512 25.456587 2 0.953655 25.950269 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 -107.008680109394760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6124 % Double Excitation Contribution (+/-): 0.3012 % / 1.0864 % ||T1||/||T2|| : 8.4302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.699855 | | 3 2 | 1 1 | 7 | | 0.699855 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004979 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004979 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007678 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006096 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005660 | | 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005017 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005339 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009509 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006219 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006545 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005974 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010000 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005164 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009913 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016487 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011812 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005339 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009509 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006545 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006219 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006096 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005660 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007678 | | 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.005017 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006865 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008454 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006865 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011427 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015195 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006394 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.007164 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005974 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010000 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.016487 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.005164 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009913 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011812 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.011427 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.015195 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007164 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006394 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004931 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005311 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005912 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006706 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004794 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020334 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005581 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006744 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006263 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007054 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018219 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013419 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023439 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012784 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013670 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005928 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005819 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007066 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008907 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008564 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007652 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015751 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.021719 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008081 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011578 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005138 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007691 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.013419 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023439 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012784 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.013670 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005928 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005819 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006263 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007054 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004931 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.007066 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008907 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.015751 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.021719 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.008081 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011578 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005138 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007691 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005581 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006744 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005311 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005912 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006706 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004794 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018219 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007652 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020334 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008564 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004756 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004883 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017295 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012854 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004756 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004883 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017295 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012854 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006979 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006979 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005318 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.004993 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005554 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005326 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005318 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005554 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005326 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.004993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.004712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4818 % Double Excitation Contribution (+/-): 0.3126 % / 1.2056 % ||T1||/||T2|| : 8.0541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.700405 | | 3 2 | 1 1 | 7 | | 0.700405 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008694 | | 3 2 1 1 | 1 1 2 1 | 8 1 | (-) 8 | -0.005074 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005908 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (-) 267 | -0.005074 | | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005374 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005374 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007892 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006422 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005922 | | 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005155 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007892 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005155 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006743 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010965 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005403 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.010366 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.018180 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.012682 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007892 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005155 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006422 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005922 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007892 | | 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005155 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.005494 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.005029 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012373 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.016258 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.006904 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.007371 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006743 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.010965 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.018180 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005403 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.010366 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.012682 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012373 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016258 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007371 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006904 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005899 | | 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.006029 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005257 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005413 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005899 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006812 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023380 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005520 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006672 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005899 | | 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.006029 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006384 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007233 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.019918 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013161 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023598 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012622 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013659 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.006029 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005909 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006994 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008837 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009756 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007502 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015596 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.021807 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007976 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011558 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005229 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007795 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.013161 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.023598 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012622 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.013659 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.006029 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | -0.005909 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006384 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.007233 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005257 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006994 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.008837 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.015596 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.021807 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007976 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.011558 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.005229 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007795 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005520 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.006672 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005413 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005899 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006812 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.019918 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007502 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023380 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009756 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005229 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005229 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004990 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.017657 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.013348 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.004990 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017657 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.013348 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007286 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007286 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006168 | | 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.004964 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005837 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006891 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.006168 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.005837 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.006891 | | 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.004929 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.935512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.935517 25.456717 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.026817826644120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6139 % Double Excitation Contribution (+/-): 0.3008 % / 1.0853 % ||T1||/||T2|| : 8.4348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.699860 | | 3 2 | 1 1 | 7 | | 0.699860 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004979 | | 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004979 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007674 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006091 | | 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005656 | | 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005017 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005336 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009505 | | 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006219 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006543 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005970 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009997 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005164 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009913 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016472 | | 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011806 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005336 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009505 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006543 | | 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006219 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006091 | | 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005656 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007674 | | 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.005017 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006860 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008448 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006860 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011416 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015184 | | 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006391 | | 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.007158 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005970 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009997 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.016472 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.005164 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009913 | | 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011806 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.011416 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.015184 | | 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007158 | | 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006391 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004932 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005302 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005910 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006702 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004792 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020319 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005580 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006743 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006262 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007054 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018204 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013409 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023425 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012774 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013661 | | 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005926 | | 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005816 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007065 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008907 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008559 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007651 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015741 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.021708 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008075 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011572 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005136 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007690 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.013409 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023425 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012774 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.013661 | | 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005926 | | 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005816 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006262 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007054 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004932 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.007065 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008907 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.015741 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.021708 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.008075 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011572 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005136 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007690 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005580 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006743 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005302 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005910 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006702 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004792 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018204 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007651 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020319 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008559 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004753 | | 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004883 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017275 | | 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012845 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004753 | | 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004883 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017275 | | 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012845 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006980 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006980 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005314 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.004989 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005550 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005325 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005314 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005550 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005325 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.004989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.004709 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.804924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6972572222 18.9733341658 2 0.7287943105 19.8315019925 3 0.8038511419 21.8739022687 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.265077751839726 @@ 5 2 -107.233540663538193 @@ 5 3 -107.158483832159874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6814 % Double Excitation Contribution : 5.3186 % ||T1||/||T2|| : 4.2192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.887927 | | 5 1 | 1 2 | 15 | | 0.317112 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049865 | | 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.046145 | | 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.046145 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.055299 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.109832 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.046374 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.046374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.194609 Printed all double excitations greater than 0.046124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0881 % Double Excitation Contribution : 5.9119 % ||T1||/||T2|| : 3.9894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.304721 | | 1 5 | 2 1 | 46 | | 0.472121 | | 5 1 | 1 2 | 15 | | 0.787842 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.057610 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.063088 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.088517 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.054152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.193998 Printed all double excitations greater than 0.048629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8608 % Double Excitation Contribution : 6.1392 % ||T1||/||T2|| : 3.9101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.845221 | | 5 1 | 1 2 | 15 | | -0.432401 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.053136 | | 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.062194 | | 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.062194 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.053136 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.095652 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.057986 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.057260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193764 Printed all double excitations greater than 0.049555 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= 0.803851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697257 18.973333 2 0.728794 19.831488 3 0.803851 21.873887 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 -107.158484410046100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6814 % Double Excitation Contribution : 5.3186 % ||T1||/||T2|| : 4.2192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.887927 | | 5 1 | 1 2 | 15 | | 0.317111 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049865 | | 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.046145 | | 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.046145 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.055299 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.109832 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.046375 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.046375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.194609 Printed all double excitations greater than 0.046124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0881 % Double Excitation Contribution : 5.9119 % ||T1||/||T2|| : 3.9894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.304717 | | 1 5 | 2 1 | 46 | | 0.472121 | | 5 1 | 1 2 | 15 | | 0.787843 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.057611 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.063088 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.088517 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.054152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.193998 Printed all double excitations greater than 0.048629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8608 % Double Excitation Contribution : 6.1392 % ||T1||/||T2|| : 3.9101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.845222 | | 5 1 | 1 2 | 15 | | -0.432399 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.053136 | | 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.062194 | | 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.062194 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.053136 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.095652 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.057986 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.057260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193764 Printed all double excitations greater than 0.049555 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= 0.728794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697277 18.973882 2 0.728804 19.831778 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.233530508398587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7025 % Double Excitation Contribution : 5.2975 % ||T1||/||T2|| : 4.2281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.888031 | | 5 1 | 1 2 | 15 | | 0.317191 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049791 | | 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.046078 | | 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.046078 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.055216 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.109486 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.046247 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.046247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.194630 Printed all double excitations greater than 0.046033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1149 % Double Excitation Contribution : 5.8851 % ||T1||/||T2|| : 3.9990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.304748 | | 1 5 | 2 1 | 46 | | 0.472144 | | 5 1 | 1 2 | 15 | | 0.787987 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.057404 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.062944 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.088263 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.054013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194026 Printed all double excitations greater than 0.048519 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.697277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697286 18.974116 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 -107.265049015638922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7114 % Double Excitation Contribution : 5.2886 % ||T1||/||T2|| : 4.2318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.888086 | | 5 1 | 1 2 | 15 | | 0.317202 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049755 | | 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.046052 | | 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.046052 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.055179 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.109348 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.046187 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.046187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045994 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.773384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6384491677 17.3730856006 2 0.7137128406 19.4211143219 3 0.7728389942 21.0300188023 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.323885806326018 @@ 5 2 -107.248622133391393 @@ 5 3 -107.189495979867175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1794 % Double Excitation Contribution (+/-): 0.1643 % / 0.6563 % ||T1||/||T2|| : 10.9940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.808228 | | 5 1 | 1 2 | 15 | | 0.517244 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003656 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.008126 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006359 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.005106 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006915 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005388 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009881 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005397 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008085 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011636 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004538 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004290 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011636 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004538 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010344 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.003652 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009314 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005291 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006518 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.007121 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005636 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009772 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017559 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009468 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017740 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004615 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005636 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009772 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017559 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006518 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009468 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017740 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004615 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.007121 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005291 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013856 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004568 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013856 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004568 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.008059 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013344 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009771 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004906 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006319 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.009272 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005207 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006950 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004587 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.008766 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003913 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007644 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006200 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008072 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004021 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004630 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.012755 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009929 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.011833 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004153 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008811 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.007544 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006330 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011731 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007056 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007873 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.009892 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005525 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005410 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004193 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.005211 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.006330 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004021 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.012755 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004630 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009929 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.011833 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004153 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008811 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.007544 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011731 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007056 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007873 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006330 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.009892 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005525 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005410 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004193 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.005211 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.006330 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005211 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.003623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4333 % Double Excitation Contribution (+/-): 0.2939 % / 1.2728 % ||T1||/||T2|| : 7.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.530644 | | 1 5 | 2 1 | 46 | | 0.545771 | | 5 1 | 1 2 | 15 | | 0.630659 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.030339 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1485 % Double Excitation Contribution (+/-): 0.2254 % / 0.6261 % ||T1||/||T2|| : 10.7908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.657971 | | 6 2 | 2 1 | 30 | | 0.235751 | | 7 3 | 1 1 | 37 | | -0.657971 | | 7 3 | 2 1 | 38 | | 0.235751 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.006522 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.012256 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005771 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.013417 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.005836 | | 5 2 1 2 | 3 2 2 1 | 17 28 | (-) 1556 | -0.006875 | | 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | -0.004103 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003809 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.004527 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004530 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.005117 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003886 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.008412 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012084 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004991 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004862 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.009151 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.011733 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.005105 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.007233 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.005095 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.005885 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.015682 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.004527 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004530 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.005117 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.003886 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.008412 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012084 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.009151 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.011733 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.005105 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.007233 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.005095 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.005885 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004991 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004862 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.012799 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.012256 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007712 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003727 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005771 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004634 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.015682 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.006522 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003809 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.013417 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.005836 | | 1 3 5 3 | 6 2 1 1 | 50 35 | (-) 1988 | -0.006875 | | 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | -0.004103 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004302 | | 6 2 1 1 | 8 1 1 1 | 8 1 | (-) 3086 | 0.003776 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004636 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008471 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008471 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005906 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.004847 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004768 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009846 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.005381 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009846 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.005381 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004636 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.006057 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.007814 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003925 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004857 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.004847 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (+) 3831 | -0.006155 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.006385 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.009131 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007379 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006595 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003797 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008842 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.005354 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004041 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008842 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005354 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006565 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005221 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004302 | | 7 3 1 1 | 8 1 1 1 | 8 1 | (-) 4606 | 0.003776 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009846 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.005381 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004636 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003925 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008471 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.005906 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.004847 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004768 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004636 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009846 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.005381 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.006057 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.007814 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008471 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.004847 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004857 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008842 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005354 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.006565 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.009131 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007379 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003797 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008842 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.005354 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (+) 5465 | -0.006155 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.006385 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004041 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006595 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005221 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004530 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004530 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.012799 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007712 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003727 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.003691 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= 0.772839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638449 17.373073 2 0.713712 19.421084 3 0.772839 21.030008 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 -107.189496362231750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1794 % Double Excitation Contribution (+/-): 0.1643 % / 0.6563 % ||T1||/||T2|| : 10.9940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.808228 | | 5 1 | 1 2 | 15 | | 0.517244 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003656 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.008126 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006359 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.005106 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006915 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005388 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009881 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005397 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008085 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011636 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004538 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004290 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011636 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004538 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010344 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.003652 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009314 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005291 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006518 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.007121 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005636 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009772 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017559 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009468 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017740 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004615 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005636 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009772 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017559 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006518 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009468 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017740 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004615 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.007121 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005291 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013856 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004568 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013856 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004568 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.008059 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013344 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009771 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004906 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006319 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.009272 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005207 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006950 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004587 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.008766 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003913 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007644 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006200 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008072 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004021 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004630 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.012755 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009929 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.011833 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004153 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008811 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.007544 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006330 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011731 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007056 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007873 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.009892 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005525 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005410 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004193 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.005211 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.006330 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004021 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.012755 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004630 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009929 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.011833 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004153 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008811 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.007544 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011731 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007056 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007873 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006330 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.009892 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005525 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005410 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004193 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.005211 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.006330 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005211 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.003623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4333 % Double Excitation Contribution (+/-): 0.2939 % / 1.2728 % ||T1||/||T2|| : 7.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.530644 | | 1 5 | 2 1 | 46 | | 0.545771 | | 5 1 | 1 2 | 15 | | 0.630659 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.030339 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1485 % Double Excitation Contribution (+/-): 0.2254 % / 0.6261 % ||T1||/||T2|| : 10.7908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.657971 | | 6 2 | 2 1 | 30 | | 0.235751 | | 7 3 | 1 1 | 37 | | -0.657971 | | 7 3 | 2 1 | 38 | | 0.235751 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.006522 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.012256 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005771 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.013417 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.005836 | | 5 2 1 2 | 3 2 2 1 | 17 28 | (-) 1556 | -0.006875 | | 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | -0.004103 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003809 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.004527 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004530 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.005117 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003886 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.008412 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012084 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004991 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004862 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.009151 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.011733 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.005105 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.007233 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.005095 | | 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.005885 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.015682 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.004527 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004530 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.005117 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.003886 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.008412 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012084 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.009151 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.011733 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.005105 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.007233 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.005095 | | 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.005885 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004991 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004862 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.012799 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.012256 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007712 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003727 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005771 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004634 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.015682 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.006522 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003809 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.013417 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.005836 | | 1 3 5 3 | 6 2 1 1 | 50 35 | (-) 1988 | -0.006875 | | 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | -0.004103 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004302 | | 6 2 1 1 | 8 1 1 1 | 8 1 | (-) 3086 | 0.003776 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004636 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008471 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008471 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005906 | | 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.004847 | | 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004768 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009846 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.005381 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009846 | | 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.005381 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004636 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.006057 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.007814 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003925 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004857 | | 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.004847 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (+) 3831 | -0.006155 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.006385 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.009131 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007379 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006595 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003797 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008842 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.005354 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004041 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008842 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005354 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006565 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005221 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004302 | | 7 3 1 1 | 8 1 1 1 | 8 1 | (-) 4606 | 0.003776 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009846 | | 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.005381 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004636 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003925 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008471 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.005906 | | 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.004847 | | 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004768 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004636 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009846 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.005381 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.006057 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.007814 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008471 | | 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.004847 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004857 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008842 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005354 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.006565 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.009131 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007379 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003797 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008842 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.005354 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (+) 5465 | -0.006155 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.006385 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004041 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006595 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005221 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004530 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004530 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.012799 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007712 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003727 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.003691 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= 0.713712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638440 17.372834 2 0.713699 19.420736 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 -107.248636036558665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1813 % Double Excitation Contribution (+/-): 0.1638 % / 0.6548 % ||T1||/||T2|| : 11.0069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.808184 | | 5 1 | 1 2 | 15 | | 0.517327 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003654 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.008124 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006347 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.005099 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006911 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005385 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009858 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005382 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008085 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011612 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004536 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004289 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011612 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004536 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010325 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.003644 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009304 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005291 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006515 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.007121 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005632 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009754 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017528 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009460 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017723 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004615 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005632 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009754 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017528 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006515 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009460 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017723 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004615 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.007121 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005291 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013833 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004567 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013833 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004567 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.008032 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013323 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009767 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004901 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006318 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.009263 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005202 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006946 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004584 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.008747 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003911 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007642 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006181 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008059 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004019 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004624 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.012735 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009920 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.011808 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004152 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008802 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.007541 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006324 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011711 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007051 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007858 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.009874 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005518 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005408 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004190 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.005204 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.006324 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004019 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.012735 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004624 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009920 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.011808 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004152 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008802 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.007541 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011711 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007051 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007858 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006324 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.009874 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005518 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005408 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004190 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.005204 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.006324 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005204 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.003619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4388 % Double Excitation Contribution (+/-): 0.2928 % / 1.2684 % ||T1||/||T2|| : 7.9406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.530787 | | 1 5 | 2 1 | 46 | | 0.545718 | | 5 1 | 1 2 | 15 | | 0.630630 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.030249 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024990 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.638440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638434 17.372685 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 -107.323900533720874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1840 % Double Excitation Contribution (+/-): 0.1632 % / 0.6528 % ||T1||/||T2|| : 11.0251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.808202 | | 5 1 | 1 2 | 15 | | 0.517343 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003651 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.008121 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006334 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.005090 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006908 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005383 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009815 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005359 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008083 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011577 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004534 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004287 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011577 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004534 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010289 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.003631 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009288 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005285 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006512 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.007117 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005628 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009729 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017486 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009450 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017703 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004615 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005628 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009729 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017486 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006512 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009450 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017703 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004615 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.007117 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005285 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013802 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004566 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013802 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004566 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.007996 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013298 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009762 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004888 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006317 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.009255 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005198 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006944 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004581 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.008715 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003906 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007641 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006157 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008036 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004017 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004617 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.012708 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009907 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.011769 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004150 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008786 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.007534 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006316 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011683 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007043 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007839 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.009846 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005507 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005403 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004189 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.005197 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.006316 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004017 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.012708 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004617 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009907 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.011769 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004150 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008786 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.007534 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011683 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007043 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007839 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006316 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.009846 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005507 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005403 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004189 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.005197 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.006316 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005197 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.003613 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.995017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6154485053 16.7472057383 2 0.7018595576 19.0985700820 3 0.9911711218 26.9711382119 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.346886468747357 @@ 6 2 -107.260475416464601 @@ 6 3 -106.971163852263913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5546 % Double Excitation Contribution : 5.4454 % ||T1||/||T2|| : 4.1670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.936091 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.085364 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052072 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.056608 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.059471 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.066239 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.056919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.194478 Printed all double excitations greater than 0.046671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9875 % Double Excitation Contribution : 5.0125 % ||T1||/||T2|| : 4.3532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.955709 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.052685 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.058416 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.057220 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.053378 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.069458 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.052251 | | 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | 0.045970 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.071178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0998 % Double Excitation Contribution : 5.9002 % ||T1||/||T2|| : 3.9936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.958686 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058104 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065132 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.056138 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.091979 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056589 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.059092 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.065643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194010 Printed all double excitations greater than 0.048581 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= 0.991171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615447 16.747151 2 0.701858 19.098533 3 0.991171 26.971125 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 -106.971164321620520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5546 % Double Excitation Contribution : 5.4454 % ||T1||/||T2|| : 4.1670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.936091 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.085364 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052071 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.056608 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.059471 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.066239 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.056919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.194478 Printed all double excitations greater than 0.046671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9875 % Double Excitation Contribution : 5.0125 % ||T1||/||T2|| : 4.3532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.955710 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.052685 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.058416 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.057220 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.053378 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.069458 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.052251 | | 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | 0.045970 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.071178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0998 % Double Excitation Contribution : 5.9002 % ||T1||/||T2|| : 3.9936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.958686 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058104 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065132 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.056138 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.091979 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056589 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.059092 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.065643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194010 Printed all double excitations greater than 0.048581 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= 0.701858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615444 16.747076 2 0.701868 19.098806 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.260466744210149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6379 % Double Excitation Contribution : 5.3621 % ||T1||/||T2|| : 4.2011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.936490 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.084470 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.051791 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.055941 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.059176 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065580 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.055983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.194564 Printed all double excitations greater than 0.046313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0713 % Double Excitation Contribution : 4.9287 % ||T1||/||T2|| : 4.3920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.956145 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.052401 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.057705 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.056575 | | 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.053070 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.068596 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.051684 | | 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | 0.045769 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.070172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195009 Printed all double excitations greater than 0.044401 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615447 16.747160 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.346888133070820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6595 % Double Excitation Contribution : 5.3405 % ||T1||/||T2|| : 4.2101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.936599 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.084242 | | 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.051716 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.055776 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.059099 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065398 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.055754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.194586 Printed all double excitations greater than 0.046219 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.985173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5663371924 15.4108189337 2 0.6946367489 18.9020274595 3 0.9819939803 26.7214154908 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.395997781658366 @@ 6 2 -107.267698225160956 @@ 6 3 -106.980340993681878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8096 % Double Excitation Contribution (+/-): 0.2383 % / 0.9521 % ||T1||/||T2|| : 9.1106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.949509 | | 6 1 | 2 2 | 10 | | -0.260302 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027434 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.030250 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023374 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026853 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6175 % Double Excitation Contribution (+/-): 0.2164 % / 1.1661 % ||T1||/||T2|| : 8.4459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.981342 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.026890 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.029537 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.029826 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027104 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.042819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2266 % Double Excitation Contribution (+/-): 0.3951 % / 1.3783 % ||T1||/||T2|| : 7.4423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.962404 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.033422 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028183 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.034863 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.036438 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.030657 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.033893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026634 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= 0.981994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566333 15.410701 2 0.694632 18.901892 3 0.981988 26.721255 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 -106.980346908368034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8096 % Double Excitation Contribution (+/-): 0.2383 % / 0.9521 % ||T1||/||T2|| : 9.1106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.949509 | | 6 1 | 2 2 | 10 | | -0.260302 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027434 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.030250 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023374 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026853 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6175 % Double Excitation Contribution (+/-): 0.2164 % / 1.1661 % ||T1||/||T2|| : 8.4459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.981342 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.026890 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.029537 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.029826 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027104 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.042819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2266 % Double Excitation Contribution (+/-): 0.3951 % / 1.3783 % ||T1||/||T2|| : 7.4423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.962405 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.033422 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028183 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.034863 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.036438 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.030657 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.033893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026634 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= 0.694632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566336 15.410776 2 0.694611 18.901332 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.267723788886443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8265 % Double Excitation Contribution (+/-): 0.2350 % / 0.9385 % ||T1||/||T2|| : 9.1769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.949635 | | 6 1 | 2 2 | 10 | | -0.260070 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027297 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.029928 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023268 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026569 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6395 % Double Excitation Contribution (+/-): 0.2132 % / 1.1473 % ||T1||/||T2|| : 8.5148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.981390 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.026753 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.029194 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.029502 | | 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.026955 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.042268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023328 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.566336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566340 15.410908 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 -107.395994525643289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8329 % Double Excitation Contribution (+/-): 0.2337 % / 0.9334 % ||T1||/||T2|| : 9.2024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.949691 | | 6 1 | 2 2 | 10 | | -0.259991 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027243 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.029808 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023226 | | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026469 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021606 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.995017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6154485053 16.7472057383 2 0.7018595576 19.0985700820 3 0.9911711218 26.9711382119 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.346886468747371 @@ 7 2 -107.260475416464587 @@ 7 3 -106.971163852263913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5546 % Double Excitation Contribution : 5.4454 % ||T1||/||T2|| : 4.1670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.936091 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.056608 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.059471 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.085364 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052072 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.066239 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.056919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.194478 Printed all double excitations greater than 0.046671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9875 % Double Excitation Contribution : 5.0125 % ||T1||/||T2|| : 4.3532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.955709 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.053378 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.057220 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.069458 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.058416 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.052685 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.052251 | | 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | 0.045970 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.071178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0998 % Double Excitation Contribution : 5.9002 % ||T1||/||T2|| : 3.9936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.958686 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058104 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056589 | | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.059092 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.065643 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.056138 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065132 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.091979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194010 Printed all double excitations greater than 0.048581 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= 0.991171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615447 16.747151 2 0.701858 19.098533 3 0.991171 26.971125 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 -106.971164321620506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5546 % Double Excitation Contribution : 5.4454 % ||T1||/||T2|| : 4.1670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.936091 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.056608 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.059471 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.085364 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052071 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.066239 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.056919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.194478 Printed all double excitations greater than 0.046671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9875 % Double Excitation Contribution : 5.0125 % ||T1||/||T2|| : 4.3532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.955710 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.053378 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.057220 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.069458 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.058416 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.052685 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.052251 | | 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | 0.045970 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.071178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0998 % Double Excitation Contribution : 5.9002 % ||T1||/||T2|| : 3.9936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.958686 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058104 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056589 | | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.059092 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.065643 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.056138 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065132 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.091979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194010 Printed all double excitations greater than 0.048581 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= 0.701858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615444 16.747076 2 0.701868 19.098806 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.260466744210149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6379 % Double Excitation Contribution : 5.3621 % ||T1||/||T2|| : 4.2011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.936490 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.055941 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.059176 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.084470 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.051791 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065580 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.055983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.194564 Printed all double excitations greater than 0.046313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0713 % Double Excitation Contribution : 4.9287 % ||T1||/||T2|| : 4.3920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.956145 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.053070 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.056575 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.068596 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.057705 | | 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.052401 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.051684 | | 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | 0.045769 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.070172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195009 Printed all double excitations greater than 0.044401 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615447 16.747160 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.346888133070834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6595 % Double Excitation Contribution : 5.3405 % ||T1||/||T2|| : 4.2101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.936599 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.055776 | | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.059099 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.084242 | | 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.051716 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065398 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.055754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.194586 Printed all double excitations greater than 0.046219 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.985173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5663371924 15.4108189337 2 0.6946367489 18.9020274595 3 0.9819939803 26.7214154908 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.395997781658366 @@ 7 2 -107.267698225160956 @@ 7 3 -106.980340993681892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8096 % Double Excitation Contribution (+/-): 0.2383 % / 0.9521 % ||T1||/||T2|| : 9.1106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.949509 | | 7 1 | 2 2 | 10 | | -0.260302 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.030250 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023374 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027434 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026853 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6175 % Double Excitation Contribution (+/-): 0.2164 % / 1.1661 % ||T1||/||T2|| : 8.4459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.981342 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027104 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.029826 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.029537 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.026890 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.042819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2266 % Double Excitation Contribution (+/-): 0.3951 % / 1.3783 % ||T1||/||T2|| : 7.4423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.962404 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.036438 | | 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.030657 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.033893 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028183 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.033422 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.034863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026634 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= 0.981994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566333 15.410701 2 0.694632 18.901892 3 0.981988 26.721255 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 -106.980346908368006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8096 % Double Excitation Contribution (+/-): 0.2383 % / 0.9521 % ||T1||/||T2|| : 9.1106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.949509 | | 7 1 | 2 2 | 10 | | -0.260302 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.030250 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023374 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027434 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026853 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6175 % Double Excitation Contribution (+/-): 0.2164 % / 1.1661 % ||T1||/||T2|| : 8.4459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.981342 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027104 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.029826 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.029537 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.026890 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.042819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2266 % Double Excitation Contribution (+/-): 0.3951 % / 1.3783 % ||T1||/||T2|| : 7.4423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.962405 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.036438 | | 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.030657 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.033893 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028183 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.033422 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.034863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026634 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= 0.694632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566336 15.410776 2 0.694611 18.901332 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.267723788886428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8265 % Double Excitation Contribution (+/-): 0.2350 % / 0.9385 % ||T1||/||T2|| : 9.1769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.949635 | | 7 1 | 2 2 | 10 | | -0.260070 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.029928 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023268 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027297 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026569 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6395 % Double Excitation Contribution (+/-): 0.2132 % / 1.1473 % ||T1||/||T2|| : 8.5148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.981390 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.026955 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.029502 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.029194 | | 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.026753 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.042268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023328 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.566336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.566340 15.410908 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 -107.395994525643289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8329 % Double Excitation Contribution (+/-): 0.2337 % / 0.9334 % ||T1||/||T2|| : 9.2024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.949691 | | 7 1 | 2 2 | 10 | | -0.259991 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.029808 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023226 | | 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027243 | | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026469 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021606 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.215809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8318698833 22.6363310067 2 0.8335586244 22.6822839891 3 1.2136776979 33.0258501456 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.130465090735385 @@ 8 2 -107.128776349654430 @@ 8 3 -106.748657276080962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7330 % Double Excitation Contribution : 3.2670 % ||T1||/||T2|| : 5.4415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.670122 | | 7 2 | 1 1 | 7 | | -0.670122 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.037531 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.037531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.196706 Printed all double excitations greater than 0.036149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3761 % Double Excitation Contribution : 4.6239 % ||T1||/||T2|| : 4.5417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.669402 | | 7 2 | 1 1 | 7 | | 0.669402 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068648 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5912 % Double Excitation Contribution : 8.4088 % ||T1||/||T2|| : 3.3003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.952033 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.059527 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.075459 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.094483 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.075459 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.094483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191407 Printed all double excitations greater than 0.057996 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= 1.213678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.831869 22.636316 2 0.833559 22.682304 3 1.213681 33.025937 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 -106.748654071568069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7330 % Double Excitation Contribution : 3.2670 % ||T1||/||T2|| : 5.4415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.670122 | | 7 2 | 1 1 | 7 | | -0.670122 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.037531 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.037531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.196706 Printed all double excitations greater than 0.036149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3761 % Double Excitation Contribution : 4.6239 % ||T1||/||T2|| : 4.5417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.669402 | | 7 2 | 1 1 | 7 | | 0.669402 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068648 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5920 % Double Excitation Contribution : 8.4080 % ||T1||/||T2|| : 3.3005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.952037 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.059522 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.075450 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.094479 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.075450 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.094479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191407 Printed all double excitations greater than 0.057993 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= 0.833559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.831988 22.639545 2 0.833863 22.690564 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= 0.833863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.831988 22.639545 2 0.833863 22.690561 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 -107.128472181801001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7927 % Double Excitation Contribution : 3.2073 % ||T1||/||T2|| : 5.4935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.670359 | | 7 2 | 1 1 | 7 | | -0.670359 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.036886 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.036886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196767 Printed all double excitations greater than 0.035818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4945 % Double Excitation Contribution : 4.5055 % ||T1||/||T2|| : 4.6038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.669854 | | 7 2 | 1 1 | 7 | | 0.669854 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.066870 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.066870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042452 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.831988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.831988 22.639542 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 -107.130347091237951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7927 % Double Excitation Contribution : 3.2073 % ||T1||/||T2|| : 5.4935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.670359 | | 7 2 | 1 1 | 7 | | -0.670359 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.036886 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.036886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196767 Printed all double excitations greater than 0.035818 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.184020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8038162054 21.8729515982 2 0.8273608508 22.5136339921 3 1.1272709508 30.6746029502 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.158518768660741 @@ 8 2 -107.134974123190574 @@ 8 3 -106.835064023243390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1013 % Double Excitation Contribution (+/-): 0.2005 % / 0.6982 % ||T1||/||T2|| : 10.5009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.667711 | | 6 3 | 2 1 | 16 | | -0.213378 | | 7 2 | 1 1 | 7 | | 0.667711 | | 7 2 | 2 1 | 8 | | -0.213378 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004529 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004638 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004077 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005064 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004012 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005064 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004077 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004529 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010457 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004638 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005949 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004431 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.003808 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009982 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005591 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004387 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007220 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005993 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006596 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005228 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006153 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008440 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003890 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008276 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004039 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010384 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.006063 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005290 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003955 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008569 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004753 | | 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004487 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006357 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.006361 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005514 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004431 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.003808 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008276 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007220 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004039 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005993 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006596 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005228 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009982 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005591 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006153 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.008440 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004387 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003890 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004487 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010384 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.006063 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003955 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006357 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.006361 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008569 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004753 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005290 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005514 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004586 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004250 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005865 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005227 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004056 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017906 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006448 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005399 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009920 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.011993 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009064 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013418 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014293 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004910 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005781 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004394 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006435 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005105 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007665 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005225 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006430 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.014242 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006252 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.006130 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007639 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004415 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004541 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006421 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004622 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004415 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004586 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004250 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005865 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005227 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004056 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010457 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014293 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004910 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005949 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005781 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004394 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.009920 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.011993 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009064 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.013418 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006435 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017906 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006448 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005399 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.014242 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.005105 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007665 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005225 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006430 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006252 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006130 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007639 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004541 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006421 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004622 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.003792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5623 % Double Excitation Contribution (+/-): 0.2454 % / 1.1923 % ||T1||/||T2|| : 8.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.675617 | | 7 2 | 1 1 | 7 | | 0.675617 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.036092 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.036092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.0765 % Double Excitation Contribution (+/-): 0.8807 % / 68.0429 % ||T1||/||T2|| : 0.6715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.548380 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.525628 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.170684 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.525628 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.170684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.111493 Printed all double excitations greater than 0.166040 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= 1.127271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803818 21.873003 2 0.827410 22.514968 3 1.128562 30.709747 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= 1.128562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803819 21.873040 2 0.827411 22.514995 3 1.128542 30.709178 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 -106.833793428920032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1040 % Double Excitation Contribution (+/-): 0.1997 % / 0.6963 % ||T1||/||T2|| : 10.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.667735 | | 6 3 | 2 1 | 16 | | -0.213332 | | 7 2 | 1 1 | 7 | | 0.667735 | | 7 2 | 2 1 | 8 | | -0.213332 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004523 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004632 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004076 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005061 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004010 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005061 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004076 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004523 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010423 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004632 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005945 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004425 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.003800 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009973 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005590 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004386 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007206 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005985 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006588 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005228 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006144 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008436 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003888 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008268 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004038 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010349 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.006049 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005284 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003949 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008562 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004752 | | 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004484 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006352 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.006357 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005512 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004425 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.003800 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008268 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007206 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004038 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005985 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006588 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005228 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009973 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005590 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006144 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.008436 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004386 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003888 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004484 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010349 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.006049 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003949 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006352 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.006357 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008562 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004752 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005284 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005512 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004570 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004245 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005861 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005221 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004051 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017859 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006443 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005397 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009882 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.011958 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009030 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013377 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014250 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004906 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005779 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004393 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006429 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005098 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007657 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005222 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006429 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.014202 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006240 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.006126 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007635 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004413 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004530 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006408 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004612 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004413 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004570 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004245 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005861 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005221 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004051 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010423 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014250 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004906 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005945 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005779 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004393 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.009882 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.011958 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009030 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.013377 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006429 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017859 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006443 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005397 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.014202 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.005098 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007657 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005222 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006429 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006240 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006126 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007635 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004530 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006408 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004612 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.003786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5685 % Double Excitation Contribution (+/-): 0.2443 % / 1.1873 % ||T1||/||T2|| : 8.2979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.675646 | | 7 2 | 1 1 | 7 | | 0.675646 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.035947 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.035947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9021 % Double Excitation Contribution (+/-): 0.8715 % / 67.2264 % ||T1||/||T2|| : 0.6845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.555882 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.522138 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.170033 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.522138 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.170033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.112964 Printed all double excitations greater than 0.165043 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= 0.827411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803845 21.873730 2 0.827674 22.522162 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= 0.827674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803845 21.873736 2 0.827674 22.522166 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 -107.134660579885363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1181 % Double Excitation Contribution (+/-): 0.1956 % / 0.6862 % ||T1||/||T2|| : 10.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.667802 | | 6 3 | 2 1 | 16 | | -0.213264 | | 7 2 | 1 1 | 7 | | 0.667802 | | 7 2 | 2 1 | 8 | | -0.213264 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004503 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004616 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004071 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005051 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004000 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005051 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004071 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004503 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010248 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004616 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005940 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004411 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009933 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005588 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004377 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007140 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005907 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006559 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005226 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006092 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008405 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003872 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008222 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004024 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010124 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005973 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005254 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003925 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008526 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004739 | | 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004473 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006331 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.006328 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005494 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004411 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008222 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007140 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004024 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005907 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006559 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005226 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009933 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005588 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006092 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.008405 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004377 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003872 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004473 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010124 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005973 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003925 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006331 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.006328 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008526 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004739 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005254 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005494 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004522 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004229 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005839 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005208 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004042 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017628 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006425 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005393 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009653 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.011739 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.008834 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013136 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014037 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004893 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005774 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004391 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006389 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005072 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007620 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005217 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006423 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.013945 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006179 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.006103 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007610 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004411 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004489 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006363 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004583 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003764 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004411 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004522 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004229 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005839 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005208 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004042 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010248 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014037 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004893 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005940 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005774 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004391 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.009653 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.011739 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.008834 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.013136 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006389 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017628 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006425 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005393 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.013945 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.005072 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007620 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005217 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006423 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006179 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006103 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007610 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004489 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006363 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004583 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003764 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.003756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5987 % Double Excitation Contribution (+/-): 0.2393 % / 1.1621 % ||T1||/||T2|| : 8.3882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.675779 | | 7 2 | 1 1 | 7 | | 0.675779 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.035189 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.035189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023675 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.803845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803850 21.873862 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.158485308353207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1191 % Double Excitation Contribution (+/-): 0.1954 % / 0.6856 % ||T1||/||T2|| : 10.6073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.667806 | | 6 3 | 2 1 | 16 | | -0.213259 | | 7 2 | 1 1 | 7 | | 0.667806 | | 7 2 | 2 1 | 8 | | -0.213259 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004500 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004614 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004071 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005050 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004000 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005050 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004071 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004500 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010237 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004614 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005938 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004410 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009929 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005588 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004377 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007137 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005904 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006556 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005225 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006090 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008403 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003872 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008220 | | 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004024 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010115 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005972 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005254 | | 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003922 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008523 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004739 | | 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004472 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006328 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.006327 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005494 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004410 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008220 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007137 | | 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004024 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005904 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006556 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005225 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009929 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005588 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006090 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.008403 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004377 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003872 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004472 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010115 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005972 | | 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003922 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006328 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.006327 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008523 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004739 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005254 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005494 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004515 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004227 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005837 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005205 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004040 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017612 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006423 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005392 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009643 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.011727 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.008825 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013124 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014021 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004891 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005772 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004391 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006388 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005069 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007617 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005216 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006422 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.013933 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006174 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.006102 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007609 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004409 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004483 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006357 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004578 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003761 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004409 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004515 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004227 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005837 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005205 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004040 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010237 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014021 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004891 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005938 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005772 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004391 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.009643 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.011727 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.008825 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.013124 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006388 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017612 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006423 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005392 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.013933 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.005069 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007617 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005216 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006422 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006174 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006102 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007609 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004483 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006357 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004578 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003761 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.003754 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -107.6387066253 Total MP2 energy: -107.9410739071 Total CC2 energy: -107.9421774889 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7290940 | 19.83966 | 160017.628 | 96.40 | | ^1Ag | 2 | 0.7503374 | 20.41772 | 164680.029 | 96.99 | | ^1Ag | 3 | 0.8173507 | 22.24124 | 179387.735 | 95.88 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6444039 | 17.53512 | 141430.299 | 99.47 | | ^3Ag | 2 | 0.7146525 | 19.44668 | 156848.082 | 98.77 | | ^3Ag | 3 | 0.8039453 | 21.87647 | 176445.602 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6398075 | 17.41005 | 140421.523 | 96.85 | | ^1B3u | 2 | 0.7236420 | 19.69130 | 158821.056 | 96.49 | | ^1B3u | 3 | 0.9507388 | 25.87092 | 208663.042 | 96.90 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5496167 | 14.95583 | 120626.914 | 99.30 | | ^3B3u | 2 | 0.7073881 | 19.24901 | 155253.731 | 98.96 | | ^3B3u | 3 | 0.9365597 | 25.48509 | 205551.097 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6398075 | 17.41005 | 140421.523 | 96.85 | | ^1B2u | 2 | 0.7236420 | 19.69130 | 158821.056 | 96.49 | | ^1B2u | 3 | 0.9507388 | 25.87092 | 208663.042 | 96.90 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5496167 | 14.95583 | 120626.914 | 99.30 | | ^3B2u | 2 | 0.7073881 | 19.24901 | 155253.731 | 98.96 | | ^3B2u | 3 | 0.9365597 | 25.48509 | 205551.097 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9576251 | 26.05831 | 210174.419 | 97.16 | | ^1B1g | 2 | 0.9615686 | 26.16561 | 211039.917 | 97.25 | | ^1B1g | 3 | 1.2387777 | 33.70885 | 271880.268 | 96.92 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9438241 | 25.68276 | 207145.451 | 99.15 | | ^3B1g | 2 | 0.9629872 | 26.20421 | 211351.259 | 99.07 | | ^3B1g | 3 | 1.2207034 | 33.21703 | 267913.425 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7014710 | 19.08800 | 153955.088 | 96.79 | | ^1B1u | 2 | 0.7315548 | 19.90662 | 160557.729 | 96.20 | | ^1B1u | 3 | 0.8025540 | 21.83860 | 176140.239 | 95.94 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6401757 | 17.42007 | 140502.334 | 99.46 | | ^3B1u | 2 | 0.7151618 | 19.46054 | 156959.876 | 98.92 | | ^3B1u | 3 | 0.7777649 | 21.16406 | 170699.653 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6189084 | 16.84135 | 135834.681 | 96.61 | | ^1B2g | 2 | 0.7042942 | 19.16482 | 154574.718 | 96.95 | | ^1B2g | 3 | 0.9979034 | 27.15433 | 219014.473 | 96.38 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5684954 | 15.46955 | 124770.321 | 99.18 | | ^3B2g | 2 | 0.6973282 | 18.97527 | 153045.856 | 99.12 | | ^3B2g | 3 | 0.9875380 | 26.87227 | 216739.527 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6189084 | 16.84135 | 135834.681 | 96.61 | | ^1B3g | 2 | 0.7042942 | 19.16482 | 154574.718 | 96.95 | | ^1B3g | 3 | 0.9979034 | 27.15433 | 219014.473 | 96.38 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5684954 | 15.46955 | 124770.321 | 99.18 | | ^3B3g | 2 | 0.6973282 | 18.97527 | 153045.856 | 99.12 | | ^3B3g | 3 | 0.9875380 | 26.87227 | 216739.527 | 98.81 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8370498 | 22.77728 | 183711.190 | 97.78 | | ^1Au | 2 | 0.8424854 | 22.92519 | 184904.174 | 97.50 | | ^1Au | 3 | 1.2241332 | 33.31036 | 268666.176 | 97.24 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8078685 | 21.98322 | 177306.642 | 99.36 | | ^3Au | 2 | 0.8373722 | 22.78606 | 183781.954 | 99.18 | | ^3Au | 3 | 1.2026405 | 32.72551 | 263949.086 | 99.23 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.2130835240 2 ^1Ag -107.1918400593 3 ^1Ag -107.1248268214 1 ^3Ag -107.2977736241 2 ^3Ag -107.2275250366 3 ^3Ag -107.1382321633 1 ^1B3u -107.3023699456 2 ^1B3u -107.2185355048 3 ^1B3u -106.9914387037 1 ^3B3u -107.3925608225 2 ^3B3u -107.2347894344 3 ^3B3u -107.0056177704 1 ^1B2u -107.3023699456 2 ^1B2u -107.2185355048 3 ^1B2u -106.9914387037 1 ^3B2u -107.3925608225 2 ^3B2u -107.2347894344 3 ^3B2u -107.0056177704 1 ^1B1g -106.9845523634 2 ^1B1g -106.9806088682 3 ^1B1g -106.7033998260 1 ^3B1g -106.9983533614 2 ^3B1g -106.9791902899 3 ^3B1g -106.7214740939 1 ^1B1u -107.2407064882 2 ^1B1u -107.2106226425 3 ^1B1u -107.1396234991 1 ^3B1u -107.3020017464 2 ^3B1u -107.2270156674 3 ^3B1u -107.1644126367 1 ^1B2g -107.3232691388 2 ^1B2g -107.2378832434 3 ^1B2g -106.9442741157 1 ^3B2g -107.3736820724 2 ^3B2g -107.2448492554 3 ^3B2g -106.9546395317 1 ^1B3g -107.3232691388 2 ^1B3g -107.2378832434 3 ^1B3g -106.9442741157 1 ^3B3g -107.3736820724 2 ^3B3g -107.2448492554 3 ^3B3g -106.9546395317 1 ^1Au -107.1051277099 2 ^1Au -107.0996920726 3 ^1Au -106.7180443101 1 ^3Au -107.1343089758 2 ^3Au -107.1048052861 3 ^3Au -106.7395369537 Total SCF energy: -107.6387066253 Total RSTAR energy: -107.9421774889 Total CCSD energy: -107.9535613680 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7290137 | 19.83747 | 160000.006 | 95.59 | | ^1Ag | 2 | 0.7466662 | 20.31782 | 163874.293 | 95.94 | | ^1Ag | 3 | 0.8187255 | 22.27865 | 179689.469 | 95.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6426060 | 17.48620 | 141035.717 | 99.31 | | ^3Ag | 2 | 0.7143442 | 19.43829 | 156780.426 | 98.61 | | ^3Ag | 3 | 0.8066335 | 21.94961 | 177035.579 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6365233 | 17.32068 | 139700.708 | 95.60 | | ^1B3u | 2 | 0.7205703 | 19.60771 | 158146.891 | 95.54 | | ^1B3u | 3 | 0.9466455 | 25.75953 | 207764.670 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5479126 | 14.90946 | 120252.924 | 99.11 | | ^3B3u | 2 | 0.7040755 | 19.15887 | 154526.705 | 98.73 | | ^3B3u | 3 | 0.9322920 | 25.36895 | 204614.432 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6365233 | 17.32068 | 139700.708 | 95.60 | | ^1B2u | 2 | 0.7205703 | 19.60771 | 158146.891 | 95.54 | | ^1B2u | 3 | 0.9466455 | 25.75953 | 207764.670 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5479126 | 14.90946 | 120252.924 | 99.11 | | ^3B2u | 2 | 0.7040755 | 19.15887 | 154526.705 | 98.73 | | ^3B2u | 3 | 0.9322920 | 25.36895 | 204614.432 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9516756 | 25.89641 | 208868.655 | 96.21 | | ^1B1g | 2 | 0.9546795 | 25.97815 | 209527.938 | 96.17 | | ^1B1g | 3 | 1.2083711 | 32.88145 | 265206.791 | 55.96 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9377329 | 25.51701 | 205808.583 | 98.90 | | ^3B1g | 2 | 0.9562686 | 26.02139 | 209876.696 | 98.80 | | ^3B1g | 3 | 1.2130943 | 33.00998 | 266243.430 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6982458 | 19.00024 | 153247.241 | 95.54 | | ^1B1u | 2 | 0.7301717 | 19.86898 | 160254.152 | 95.19 | | ^1B1u | 3 | 0.8049238 | 21.90309 | 176660.351 | 95.11 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6383548 | 17.37052 | 140102.687 | 99.31 | | ^3B1u | 2 | 0.7138532 | 19.42493 | 156672.667 | 98.74 | | ^3B1u | 3 | 0.7733836 | 21.04484 | 169738.069 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6160620 | 16.76390 | 135209.973 | 95.52 | | ^1B2g | 2 | 0.7017584 | 19.09582 | 154018.159 | 95.90 | | ^1B2g | 3 | 0.9950166 | 27.07578 | 218380.909 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5667394 | 15.42176 | 124384.930 | 99.01 | | ^3B2g | 2 | 0.6941550 | 18.88892 | 152349.403 | 98.87 | | ^3B2g | 3 | 0.9851732 | 26.80793 | 216220.531 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6160620 | 16.76390 | 135209.973 | 95.52 | | ^1B3g | 2 | 0.7017584 | 19.09582 | 154018.159 | 95.90 | | ^1B3g | 3 | 0.9950166 | 27.07578 | 218380.909 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5667394 | 15.42176 | 124384.930 | 99.01 | | ^3B3g | 2 | 0.6941550 | 18.88892 | 152349.403 | 98.87 | | ^3B3g | 3 | 0.9851732 | 26.80793 | 216220.531 | 98.63 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8336552 | 22.68491 | 182966.160 | 97.25 | | ^1Au | 2 | 0.8363508 | 22.75826 | 183557.786 | 96.31 | | ^1Au | 3 | 1.2158092 | 33.08385 | 266839.273 | 94.97 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8045468 | 21.89283 | 176577.621 | 99.25 | | ^3Au | 2 | 0.8303587 | 22.59521 | 182242.663 | 98.87 | | ^3Au | 3 | 1.1840198 | 32.21882 | 259862.307 | 92.72 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.2245476921 2 ^1Ag -107.2068951424 3 ^1Ag -107.1348358979 1 ^3Ag -107.3109553523 2 ^3Ag -107.2392171776 3 ^3Ag -107.1469279097 1 ^1B3u -107.3170381036 2 ^1B3u -107.2329911063 3 ^1B3u -107.0069158683 1 ^3B3u -107.4056487250 2 ^3B3u -107.2494858860 3 ^3B3u -107.0212694113 1 ^1B2u -107.3170381036 2 ^1B2u -107.2329911063 3 ^1B2u -107.0069158683 1 ^3B2u -107.4056487250 2 ^3B2u -107.2494858860 3 ^3B2u -107.0212694113 1 ^1B1g -107.0018857448 2 ^1B1g -106.9988818281 3 ^1B1g -106.7451903040 1 ^3B1g -107.0158284553 2 ^3B1g -106.9972927723 3 ^3B1g -106.7404670328 1 ^1B1u -107.2553155560 2 ^1B1u -107.2233897172 3 ^1B1u -107.1486375772 1 ^3B1u -107.3152065508 2 ^3B1u -107.2397081654 3 ^3B1u -107.1801778153 1 ^1B2g -107.3374993980 2 ^1B2g -107.2518029940 3 ^1B2g -106.9585447247 1 ^3B2g -107.3868219213 2 ^3B2g -107.2594064064 3 ^3B2g -106.9683881300 1 ^1B3g -107.3374993980 2 ^1B3g -107.2518029940 3 ^1B3g -106.9585447247 1 ^3B3g -107.3868219213 2 ^3B3g -107.2594064064 3 ^3B3g -106.9683881300 1 ^1Au -107.1199061971 2 ^1Au -107.1172105476 3 ^1Au -106.7377521710 1 ^3Au -107.1490145225 2 ^3Au -107.1232026896 3 ^3Au -106.7695415657 Total SCF energy: -107.6387066253 Total RSTAR energy: -107.9535613680 Total CC3 energy: -107.9623349740 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7279173 | 19.80764 | 159759.380 | 94.55 | | ^1Ag | 2 | 0.7450728 | 20.27446 | 163524.569 | 95.18 | | ^1Ag | 3 | 0.8169805 | 22.23117 | 179306.496 | 93.91 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6424678 | 17.48244 | 141005.387 | 99.18 | | ^3Ag | 2 | 0.7136837 | 19.42032 | 156635.461 | 98.26 | | ^3Ag | 3 | 0.8051274 | 21.90863 | 176705.046 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6362861 | 17.31422 | 139648.649 | 94.77 | | ^1B3u | 2 | 0.7196111 | 19.58161 | 157936.376 | 94.53 | | ^1B3u | 3 | 0.9433479 | 25.66980 | 207040.930 | 94.92 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5484634 | 14.92445 | 120373.810 | 98.96 | | ^3B3u | 2 | 0.7036725 | 19.14790 | 154438.255 | 98.45 | | ^3B3u | 3 | 0.9296504 | 25.29707 | 204034.669 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6362861 | 17.31422 | 139648.649 | 94.77 | | ^1B2u | 2 | 0.7196111 | 19.58161 | 157936.376 | 94.53 | | ^1B2u | 3 | 0.9433479 | 25.66980 | 207040.930 | 94.92 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5484634 | 14.92445 | 120373.810 | 98.96 | | ^3B2u | 2 | 0.7036725 | 19.14790 | 154438.255 | 98.45 | | ^3B2u | 3 | 0.9296504 | 25.29707 | 204034.669 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9489290 | 25.82167 | 208265.838 | 95.34 | | ^1B1g | 2 | 0.9520177 | 25.90572 | 208943.722 | 95.24 | | ^1B1g | 3 | 1.1369221 | 30.93722 | 249525.559 | 6.78 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9355171 | 25.45672 | 205322.279 | 98.61 | | ^3B1g | 2 | 0.9536549 | 25.95027 | 209303.048 | 98.48 | | ^3B1g | 3 | 1.2120423 | 32.98135 | 266012.525 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6972860 | 18.97412 | 153036.577 | 94.71 | | ^1B1u | 2 | 0.7288045 | 19.83178 | 159954.090 | 94.11 | | ^1B1u | 3 | 0.8038506 | 21.87389 | 176424.805 | 93.86 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6384344 | 17.37268 | 140120.162 | 99.18 | | ^3B1u | 2 | 0.7136989 | 19.42074 | 156638.810 | 98.44 | | ^3B1u | 3 | 0.7728386 | 21.03001 | 169618.468 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6154468 | 16.74716 | 135074.967 | 94.66 | | ^1B2g | 2 | 0.7018682 | 19.09881 | 154042.270 | 95.07 | | ^1B2g | 3 | 0.9911707 | 26.97113 | 217536.812 | 94.10 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5663404 | 15.41091 | 124297.360 | 98.83 | | ^3B2g | 2 | 0.6946112 | 18.90133 | 152449.532 | 98.64 | | ^3B2g | 3 | 0.9819881 | 26.72125 | 215521.467 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6154468 | 16.74716 | 135074.967 | 94.66 | | ^1B3g | 2 | 0.7018682 | 19.09881 | 154042.270 | 95.07 | | ^1B3g | 3 | 0.9911707 | 26.97113 | 217536.812 | 94.10 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5663404 | 15.41091 | 124297.360 | 98.83 | | ^3B3g | 2 | 0.6946112 | 18.90133 | 152449.532 | 98.64 | | ^3B3g | 3 | 0.9819881 | 26.72125 | 215521.467 | 98.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8319879 | 22.63954 | 182600.232 | 96.79 | | ^1Au | 2 | 0.8338628 | 22.69056 | 183011.727 | 95.49 | | ^1Au | 3 | 1.2136809 | 33.02594 | 266372.166 | 91.59 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8038497 | 21.87386 | 176424.607 | 99.12 | | ^3Au | 2 | 0.8276744 | 22.52217 | 181653.531 | 98.60 | | ^3Au | 3 | 1.1285415 | 30.70918 | 247686.237 | 31.90 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.2344176737 2 ^1Ag -107.2172622109 3 ^1Ag -107.1453544597 1 ^3Ag -107.3198671528 2 ^3Ag -107.2486512929 3 ^3Ag -107.1572075355 1 ^1B3u -107.3260489036 2 ^1B3u -107.2427238909 3 ^1B3u -107.0189870794 1 ^3B3u -107.4138715352 2 ^3B3u -107.2586625021 3 ^3B3u -107.0326846108 1 ^1B2u -107.3260489036 2 ^1B2u -107.2427238909 3 ^1B2u -107.0189870794 1 ^3B2u -107.4138715352 2 ^3B2u -107.2586625021 3 ^3B2u -107.0326846108 1 ^1B1g -107.0134059859 2 ^1B1g -107.0103173174 3 ^1B1g -106.8254128617 1 ^3B1g -107.0268178266 2 ^3B1g -107.0086801094 3 ^3B1g -106.7502927179 1 ^1B1u -107.2650490156 2 ^1B1u -107.2335305084 3 ^1B1u -107.1584844100 1 ^3B1u -107.3239005337 2 ^3B1u -107.2486360366 3 ^3B1u -107.1894963622 1 ^1B2g -107.3468881331 2 ^1B2g -107.2604667442 3 ^1B2g -106.9711643216 1 ^3B2g -107.3959945256 2 ^3B2g -107.2677237889 3 ^3B2g -106.9803469084 1 ^1B3g -107.3468881331 2 ^1B3g -107.2604667442 3 ^1B3g -106.9711643216 1 ^3B3g -107.3959945256 2 ^3B3g -107.2677237889 3 ^3B3g -106.9803469084 1 ^1Au -107.1303470912 2 ^1Au -107.1284721818 3 ^1Au -106.7486540716 1 ^3Au -107.1584853084 2 ^3Au -107.1346605799 3 ^3Au -106.8337934289 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4910.650 1154.945 Date and time (Linux) : Wed Oct 9 09:36:58 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 21 minutes 51 seconds Total wall time used in DALTON: 19 minutes 15 seconds Date and time (Linux) : Wed Oct 9 09:36:58 2019 Host name : nazare089.cluster