************************************************************************ *************** 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 09:40:53 2019 Host name : nazare090.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.500 ******************************************************************* *********** 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: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.75000000 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 --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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: F _2 F _1 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.985107 0.000000 1.000000 0.000000 IC 5.985107 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 84439.43 MHz ( 2.816596 cm-1) @ Nuclear repulsion energy : 54.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.464415 -2.228977 -0.659057 Huckel EHT eigenvalues for symmetry : 2 -0.944098 Huckel EHT eigenvalues for symmetry : 3 -0.944098 Huckel EHT eigenvalues for symmetry : 5 -26.438796 -1.277077 -0.302077 Huckel EHT eigenvalues for symmetry : 6 -0.515902 Huckel EHT eigenvalues for symmetry : 7 -0.515902 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:40:54 2019 Host name : nazare090.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 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 -196.672446279 5.33D+00 -1.97D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969308 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.473963903 1.18D+00 -8.02D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.959214 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -197.529583954 3.88D-01 -5.56D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.972028 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -197.534869544 4.92D-02 -5.29D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.968299 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -197.535016122 4.94D-03 -1.47D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.968664 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -197.535017395 6.03D-04 -1.27D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.968626 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -197.535017419 6.65D-05 -2.32D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.968629 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -197.535017419 1.81D-06 -1.55D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.968628 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -197.535017419 2.62D-07 0.00D+00 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -197.535017418864 2.62D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.38039806 -2.60800626 -1.02538000 1.18730887 1.52614270 3.35848786 5.02631964 7.78601106 2 B3u -1.19978199 1.22914003 3.46497583 3 B2u -1.19978199 1.22914003 3.46497583 4 B1g 3.35848786 5 B1u -26.37395913 -1.24494137 0.87480033 1.91296708 2.83182355 4.35757524 6.10058398 8.60956462 6 B2g -0.36032407 1.51674563 5.67416135 7 B3g -0.36032407 1.51674563 5.67416135 8 Au 4.35757524 E(LUMO) : 0.87480033 au (symmetry 5) - E(HOMO) : -0.36032407 au (symmetry 6) ------------------------------------------ gap : 1.23512440 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -197.535017418864 @ Nuclear repulsion: 54.000000000000 @ Electronic energy: -251.535017418864 @ Final gradient norm: 0.000000262070 Date and time (Linux) : Wed Oct 9 09:40:54 2019 Host name : nazare090.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 F :s 0.7076 -0.0123 -0.0157 0.1524 -0.3712 0.0000 0.2335 2 F :s 0.0064 0.6522 0.2158 0.5296 -1.5862 0.0000 0.5458 3 F :s -0.0022 -0.2156 0.2366 -0.3200 1.9521 -0.0000 -0.6886 4 F :pz -0.0034 -0.3788 0.6636 -0.5326 -0.4206 -0.0000 -0.4083 5 F :pz 0.0026 0.1501 -0.1297 1.2529 0.3740 0.0000 0.6816 6 F :dxx -0.0010 -0.0082 0.0063 0.0072 -0.0828 -0.3285 0.3372 7 F :dyy -0.0010 -0.0082 0.0063 0.0072 -0.0828 0.3285 0.3372 8 F :dzz -0.0006 0.0226 -0.0227 0.0499 -0.1023 0.0000 -0.3419 Orbital 8 1 F :s 0.4876 2 F :s 3.1744 3 F :s -1.1738 4 F :pz -0.1564 5 F :pz 0.0892 6 F :dxx -0.5253 7 F :dyy -0.5253 8 F :dzz -0.6479 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7016 -0.8350 0.3794 2 F :px -0.1230 0.9973 -0.2396 3 F :dxz -0.0457 0.0753 0.6009 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7016 -0.8350 0.3794 2 F :py -0.1230 0.9973 -0.2396 3 F :dyz -0.0457 0.0753 0.6009 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6571 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7088 -0.0017 0.0544 0.1055 0.6873 0.0000 -0.2840 2 F :s 0.0079 0.6432 -0.2265 0.1243 2.7317 0.0000 -1.2133 3 F :s -0.0048 0.1721 -3.8708 -1.3975 -8.2805 -0.0000 -1.3086 4 F :pz -0.0063 0.3081 0.0361 1.1289 -0.1943 0.0000 1.6911 5 F :pz 0.0036 -0.0881 2.4372 -0.3415 2.7426 0.0000 0.1563 6 F :dxx -0.0007 0.0050 0.0119 -0.0191 0.1264 -0.3853 0.2949 7 F :dyy -0.0007 0.0050 0.0119 -0.0191 0.1264 0.3853 0.2949 8 F :dzz 0.0006 -0.0146 -0.0001 0.1770 0.0346 -0.0000 -0.7011 Orbital 8 1 F :s 0.0214 2 F :s 1.6942 3 F :s 2.8639 4 F :pz 0.7198 5 F :pz -1.5329 6 F :dxx -0.6432 7 F :dyy -0.6432 8 F :dzz -0.8125 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7910 0.9296 -0.3837 2 F :px 0.1938 -1.7041 -0.1990 3 F :dxz 0.0085 0.0336 1.0622 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7910 0.9296 -0.3837 2 F :py 0.1938 -1.7041 -0.1990 3 F :dyz 0.0085 0.0336 1.0622 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7706 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:40:54 2019 Host name : nazare090.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -197.8786165393341605 Iter. 1: Coupled cluster CC2 energy : -197.8785188416734968 Iter. 2: Coupled cluster CC2 energy : -197.8794847062958695 Iter. 3: Coupled cluster CC2 energy : -197.8795489697644712 Iter. 4: Coupled cluster CC2 energy : -197.8795468976678364 Iter. 5: Coupled cluster CC2 energy : -197.8795469826463602 Iter. 6: Coupled cluster CC2 energy : -197.8795469821472750 CC2 energy converged to within 0.10D-07 is -197.879546982147 Final 2-norm of the CC vector function: 4.82459041D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.5350174189 Total MP2 energy: -197.8786165393 Total CC2 energy: -197.8795469821 +--------------------------------------------+ ! 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: 2617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3619879307 37.0615768710 2 1.4948842301 40.6778691359 3 1.6391786663 44.6043204782 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.517559051469448 @@ 1 2 -196.384662752002043 @@ 1 3 -196.240368315818387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8593 % Double Excitation Contribution : 1.1407 % ||T1||/||T2|| : 9.3092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.699763 | | 7 7 | 1 1 | 34 | | -0.699763 | +-----------------------------------------------------------------------------+ | 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.022345 | | 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.022345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0924 % Double Excitation Contribution : 1.9076 % ||T1||/||T2|| : 7.1708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.284873 | | 5 5 | 1 2 | 26 | | 0.431079 | | 6 6 | 1 1 | 32 | | 0.581209 | | 7 7 | 1 1 | 34 | | 0.581209 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | 593 | 0.028817 | | 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.027982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2156 % Double Excitation Contribution : 2.7844 % ||T1||/||T2|| : 5.9088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.252119 | | 3 3 | 1 1 | 18 | | -0.252119 | | 5 5 | 1 2 | 26 | | 0.810411 | | 6 6 | 1 1 | 32 | | -0.282334 | | 7 7 | 1 1 | 34 | | -0.282334 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.040231 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.040231 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | 0.041134 | | 1 5 5 1 | 2 1 2 3 | 29 13 | 1692 | -0.035042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.033373 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2426820270 33.8150980871 2 1.3090473990 35.6209917237 3 1.5265301334 41.5389979687 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.636864955163759 @@ 1 2 -196.570499583128992 @@ 1 3 -196.353016848722774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7074 % Double Excitation Contribution (+/-): 0.1231 % / 0.1695 % ||T1||/||T2|| : 18.4597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.667756 | | 7 7 | 1 1 | 34 | | 0.667756 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.012996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.199707 Printed all double excitations greater than 0.010819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6121 % Double Excitation Contribution (+/-): 0.1189 % / 0.2690 % ||T1||/||T2|| : 16.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.695827 | | 7 7 | 1 1 | 34 | | 0.695827 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.012456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3231 % Double Excitation Contribution (+/-): 0.1976 % / 0.4793 % ||T1||/||T2|| : 12.1134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.496081 | | 5 5 | 1 2 | 26 | | 0.824260 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.018448 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.018448 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.016707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016455 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7859166714 21.3858805021 2 1.5786898002 42.9583347021 3 1.7134161817 46.6244260316 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.093630310760375 @@ 2 2 -196.300857181930354 @@ 2 3 -196.166130800454823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9068 % Double Excitation Contribution : 2.0932 % ||T1||/||T2|| : 6.8391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.987117 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033176 | | 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.029709 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.047724 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.031469 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.051430 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.047068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4086 % Double Excitation Contribution : 1.5914 % ||T1||/||T2|| : 7.8638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.970505 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.029522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3886 % Double Excitation Contribution : 1.6114 % ||T1||/||T2|| : 7.8139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.972759 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.033322 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.043586 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.030383 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.028646 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.029897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025388 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7448568485 20.2685858862 2 1.5156914089 41.2440612715 3 1.6774142226 45.6447628903 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.134690133639452 @@ 2 2 -196.363855573239420 @@ 2 3 -196.202132759550835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3219 % Double Excitation Contribution (+/-): 0.2150 % / 0.4631 % ||T1||/||T2|| : 12.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.990748 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.026935 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.022346 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.022780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.2441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4697 % Double Excitation Contribution (+/-): 0.1676 % / 0.3627 % ||T1||/||T2|| : 13.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.980903 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.014583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5107 % Double Excitation Contribution (+/-): 0.1403 % / 0.3490 % ||T1||/||T2|| : 14.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.969183 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.019073 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.014690 | | 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.014409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013990 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7859166714 21.3858805021 2 1.5786898002 42.9583347021 3 1.7134161817 46.6244260316 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.093630310760346 @@ 3 2 -196.300857181930354 @@ 3 3 -196.166130800454766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9068 % Double Excitation Contribution : 2.0932 % ||T1||/||T2|| : 6.8391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.987117 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.047068 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.031469 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.051430 | | 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.029709 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033176 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.047724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4086 % Double Excitation Contribution : 1.5914 % ||T1||/||T2|| : 7.8638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.970505 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.029522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3886 % Double Excitation Contribution : 1.6114 % ||T1||/||T2|| : 7.8139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.972759 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.033322 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.043586 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.029897 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.028646 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.030383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025388 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7448568485 20.2685858862 2 1.5156914089 41.2440612715 3 1.6774142226 45.6447628903 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.134690133639452 @@ 3 2 -196.363855573239448 @@ 3 3 -196.202132759550807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3219 % Double Excitation Contribution (+/-): 0.2150 % / 0.4631 % ||T1||/||T2|| : 12.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.990748 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.022780 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.026935 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.022346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.2441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4697 % Double Excitation Contribution (+/-): 0.1676 % / 0.3627 % ||T1||/||T2|| : 13.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.980903 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.014583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5107 % Double Excitation Contribution (+/-): 0.1403 % / 0.3490 % ||T1||/||T2|| : 14.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.969183 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.019073 | | 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.014409 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.014690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013990 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 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 1.3496011652 36.7245158373 2 1.3619878203 37.0615738683 3 1.8439502592 50.1764389676 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.529945816917888 @@ 4 2 -196.517559161815910 @@ 4 3 -196.035596722929796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.7245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7732 % Double Excitation Contribution : 1.2268 % ||T1||/||T2|| : 8.9730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.697685 | | 7 6 | 1 1 | 10 | | -0.697679 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009584 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.004704 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005036 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009008 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.004627 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009008 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.004582 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.004582 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006109 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006109 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.009584 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.004627 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009007 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009007 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.007890 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010239 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.010239 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004704 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005036 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.004582 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.004582 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006109 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006109 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.010240 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.007890 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010240 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006105 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.006105 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007086 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.006105 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006105 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007086 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007086 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007086 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.004767 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.004767 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.005842 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.007612 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.009992 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.010642 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004767 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.004853 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.012813 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005842 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.007612 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.009992 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.010591 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.018196 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.004767 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.018196 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.010591 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.005842 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.012812 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.018195 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.018195 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.010642 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.004853 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005842 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.006463 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005245 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.005245 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006094 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006094 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006463 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.005245 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006094 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005245 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006094 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.006050 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.006050 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.006050 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.006050 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.012207 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012995 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.017185 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.008035 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014271 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.013477 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012995 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.010914 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.007833 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014271 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.012207 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.014332 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.014071 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.008035 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014270 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.014331 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.010914 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.007833 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014270 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.014071 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.013476 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.017185 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.007986 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008097 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.004979 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.009841 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.005587 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008098 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.008986 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.008907 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009639 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.013408 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.004980 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.008907 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.010871 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.013407 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.005587 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008987 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.009842 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.010871 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.008906 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009639 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.007987 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.008906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.004430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6931 % Double Excitation Contribution : 1.3069 % ||T1||/||T2|| : 8.6901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.699170 | | 7 6 | 1 1 | 10 | | 0.699179 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009635 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.004723 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005053 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008770 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.004650 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009015 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.004587 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006103 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005805 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.009635 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004650 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009015 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008770 | | 7 6 5 5 | 1 1 2 2 | 15 15 | 337 | 0.006660 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.007942 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010281 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.007298 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004723 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005053 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.004587 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005805 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006103 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.007298 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.007942 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010280 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006127 | | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.005180 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.007989 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005558 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007109 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.007988 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.005558 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006127 | | 5 5 7 6 | 2 3 1 1 | 19 19 | 433 | 0.008898 | | 5 5 7 6 | 1 4 1 1 | 18 20 | 455 | 0.008898 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007109 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007668 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.010051 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.010718 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004786 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.004878 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.013356 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005866 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.007668 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010052 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.010621 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.022753 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004786 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.017951 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.010621 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.013356 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.017949 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.022752 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.010718 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.004878 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005866 | | 7 6 1 1 | 1 1 2 2 | 3 3 | 1033 | 0.004850 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006499 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005269 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.006120 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006499 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005269 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006120 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.006086 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.006086 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011919 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013233 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.017555 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.008200 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014447 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.012317 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013233 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011149 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.007987 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.017572 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011919 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.015042 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.014362 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.008200 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.017573 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.015041 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.011149 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007987 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014447 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014362 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.012316 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.017555 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.008493 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008481 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005236 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007762 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.005883 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.008481 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.009531 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.009131 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.010150 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.014090 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005236 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010059 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.012042 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.014090 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.005883 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.009531 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007763 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.012042 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.009131 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.010149 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.008494 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.004573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3375 % Double Excitation Contribution : 2.6625 % ||T1||/||T2|| : 6.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695254 | | 3 2 | 1 1 | 4 | | 0.695208 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.039987 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.034111 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.039991 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.034116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032634 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 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 1.3090471392 35.6209846551 2 1.3503721897 36.7454964795 3 1.8177516331 49.4635380876 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.570499842897647 @@ 4 2 -196.529174792477733 @@ 4 3 -196.061795349008406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6121 % Double Excitation Contribution (+/-): 0.1189 % / 0.2690 % ||T1||/||T2|| : 16.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.695829 | | 7 6 | 1 1 | 10 | | 0.695825 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004735 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.003155 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006120 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002498 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002965 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004458 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005623 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002920 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004276 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002830 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003065 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004735 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005623 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002920 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004276 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002965 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004458 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004019 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003741 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003591 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002749 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005044 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.003156 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006120 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002498 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003065 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002830 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002749 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005044 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004019 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003741 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003591 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003020 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003020 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003514 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003789 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003514 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005429 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005306 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.003851 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005306 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003851 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005429 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002836 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003738 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003141 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004922 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005233 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003599 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006246 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006308 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002894 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002836 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003738 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003141 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004922 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009250 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004907 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.009109 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006769 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.009250 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004907 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.006247 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006308 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006769 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.009109 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.005233 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003599 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002894 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003199 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002576 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003000 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003199 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002576 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003000 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.002987 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002818 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.002987 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005781 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006242 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.008655 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008195 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.003850 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005352 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006156 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006242 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003593 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005218 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | 0.002643 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003764 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006922 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005782 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.007499 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007030 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.003850 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006922 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.007498 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003593 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005218 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002643 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003764 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005352 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007029 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006156 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.008655 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.008195 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003923 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003469 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003656 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004269 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003655 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005283 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.003540 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003940 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006005 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.004143 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003379 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004974 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006005 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005283 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004269 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004974 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.003539 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003940 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003923 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003469 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.004142 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.002491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.7455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5546 % Double Excitation Contribution (+/-): 0.1339 % / 0.3115 % ||T1||/||T2|| : 14.9505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.700529 | | 7 6 | 1 1 | 10 | | 0.700533 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | -0.004818 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.003359 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006890 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | -0.002976 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | -0.004375 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005906 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.002976 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004375 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002887 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.002887 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004818 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005906 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002976 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004375 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002976 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004375 | | 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | -0.003329 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004128 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003816 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003649 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.003649 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003359 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006890 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.002887 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.002887 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | -0.003649 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004128 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003816 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003649 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (+) 431 | -0.003144 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.003988 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | -0.003598 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.002776 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.003988 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.002776 | | 5 5 7 6 | 2 3 1 1 | 19 19 | (-) 433 | 0.004449 | | 5 5 7 6 | 1 4 1 1 | 18 20 | (+) 455 | -0.002859 | | 5 5 7 6 | 1 4 1 1 | 18 20 | (-) 455 | 0.004449 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005830 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005576 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.005032 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | 0.005576 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | -0.005032 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | 0.005830 | | 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | 0.002933 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002900 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003822 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003203 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.005017 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005344 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003671 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006683 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006626 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002933 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.002901 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.003822 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.003203 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005017 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009841 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005069 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.011533 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006742 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | 0.009841 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | -0.005069 | | 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | -0.002933 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | -0.006683 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | 0.006626 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006742 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011533 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.005344 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003671 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.002933 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003250 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | -0.003250 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005835 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006529 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.009107 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008636 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.004037 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005598 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | -0.005839 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006529 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003805 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005484 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | -0.002768 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.003936 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.008742 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | 0.005835 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | -0.008133 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | 0.007370 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.004038 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.008742 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.008132 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003805 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005484 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002768 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003936 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005599 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007370 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005839 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009106 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.008635 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004389 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.004022 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.004075 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003593 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.002812 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.004075 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005887 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.003975 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004490 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006748 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.005001 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.004253 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005831 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006748 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.002812 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | 0.005887 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | 0.003593 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005831 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.003975 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004490 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.004389 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.004022 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005000 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199554 Printed all double excitations greater than 0.002670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.4635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0833 % Double Excitation Contribution (+/-): 0.2714 % / 0.6454 % ||T1||/||T2|| : 10.3963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695470 | | 3 2 | 1 1 | 4 | | 0.695459 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 55 | 0.004347 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 58 | -0.005741 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004104 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.004045 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.004519 | | 5 2 7 1 | 3 1 1 2 | 20 3 | (-) 66 | 0.004083 | | 5 2 7 1 | 6 1 1 2 | 23 3 | (-) 69 | -0.003865 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.016905 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 141 | 0.005741 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 210 | 0.004347 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 193 | -0.004007 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 215 | -0.005574 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 215 | -0.004007 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005375 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005375 | | 3 5 1 6 | 1 1 2 1 | 3 17 | (-) 371 | 0.003865 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004104 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.004045 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.004519 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.016906 | | 3 5 1 6 | 1 5 2 1 | 3 21 | (-) 463 | 0.004083 | | 4 1 1 1 | 1 1 1 3 | 1 11 | (-) 660 | 0.006067 | | 3 1 2 1 | 1 5 1 2 | 4 10 | (-) 650 | 0.008273 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.006415 | | 3 1 2 1 | 1 5 1 3 | 4 15 | (+) 715 | -0.004526 | | 3 1 2 1 | 1 5 1 3 | 4 15 | (-) 715 | 0.005047 | | 3 1 2 1 | 2 5 1 3 | 5 15 | (-) 716 | 0.005021 | | 2 1 3 1 | 2 4 1 2 | 7 9 | (+) 640 | 0.004489 | | 2 1 3 1 | 1 5 1 2 | 6 10 | (-) 652 | 0.007403 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (-) 666 | -0.013033 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.014666 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (-) 668 | -0.010593 | | 8 1 5 1 | 1 5 2 3 | 9 15 | (-) 720 | 0.007404 | | 7 1 6 1 | 2 5 1 3 | 11 15 | (-) 722 | 0.008274 | | 6 1 7 1 | 1 4 1 2 | 12 9 | (+) 645 | -0.004526 | | 6 1 7 1 | 1 4 1 2 | 12 9 | (-) 645 | 0.005047 | | 6 1 7 1 | 2 4 1 2 | 13 9 | (-) 646 | 0.005021 | | 6 1 7 1 | 1 4 1 3 | 12 14 | (+) 710 | 0.004489 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (-) 738 | -0.013034 | | 2 2 3 2 | 1 1 1 1 | 6 16 | (-) 730 | 0.006067 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.014667 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (-) 736 | -0.010593 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.006415 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | 0.004383 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006102 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.011992 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.011993 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | 0.004383 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006102 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.006798 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005375 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.008554 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008356 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005894 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006864 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005375 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.004258 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005276 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.005619 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.006798 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006945 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006313 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.005619 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.006945 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.004258 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005276 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005894 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006313 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006864 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.008553 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.008355 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.010083 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.012257 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.008963 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.006034 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.015028 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.007067 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.008964 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.012678 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.017219 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.012146 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.016298 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.006034 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.014357 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.009496 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.010626 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.016297 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.007067 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.012679 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.015029 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.010626 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.017220 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.012146 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.010083 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.012257 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.014358 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.009496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.003830 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 35 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0610234263 28.8719161086 2 1.1514813578 31.3334016389 3 1.4109892630 38.3949709527 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.818523555853716 @@ 5 2 -196.728065624302019 @@ 5 3 -196.468557719107395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7145 % Double Excitation Contribution : 1.2855 % ||T1||/||T2|| : 8.7630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.701643 | | 3 7 | 1 1 | 35 | | -0.701643 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | 0.024353 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031275 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.031275 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.024353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5322 % Double Excitation Contribution : 1.4678 % ||T1||/||T2|| : 8.1931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.694739 | | 3 7 | 1 1 | 35 | | 0.694739 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.032736 | | 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.026274 | | 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.026274 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.032736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6151 % Double Excitation Contribution : 2.3849 % ||T1||/||T2|| : 6.3978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.977495 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.050019 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.045314 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.045314 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.039172 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.042129 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | -0.031239 | | 1 6 5 6 | 2 2 2 1 | 29 33 | 1181 | 0.031082 | | 1 7 5 7 | 5 2 1 1 | 27 35 | 1251 | 0.031082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030886 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 35 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9772428101 26.5921295729 2 1.0253563739 27.9013662420 3 1.3570842206 36.9281401318 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.902304172016017 @@ 5 2 -196.854190608258762 @@ 5 3 -196.522462761553840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6316 % Double Excitation Contribution (+/-): 0.1224 % / 0.2460 % ||T1||/||T2|| : 16.4457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.697619 | | 3 7 | 1 1 | 35 | | 0.697619 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013394 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.013394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199631 Printed all double excitations greater than 0.012139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5750 % Double Excitation Contribution (+/-): 0.1338 % / 0.2912 % ||T1||/||T2|| : 15.3070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.703335 | | 3 7 | 1 1 | 35 | | 0.703335 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014045 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199575 Printed all double excitations greater than 0.013038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2605 % Double Excitation Contribution (+/-): 0.2715 % / 0.4680 % ||T1||/||T2|| : 11.5857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.973242 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | 0.017394 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.021575 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.022003 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.021575 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.022003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017199 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0309119454 28.0525410329 2 1.3319633454 36.2445663442 3 1.5750542522 42.8594064072 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.848635036748732 @@ 6 2 -196.547583636784793 @@ 6 3 -196.304492729982485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3489 % Double Excitation Contribution : 1.6511 % ||T1||/||T2|| : 7.7178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.985442 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.029613 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.044365 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.036437 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.029006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3667 % Double Excitation Contribution : 1.6333 % ||T1||/||T2|| : 7.7606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.980304 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.026674 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.032849 | | 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | 0.026673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4391 % Double Excitation Contribution : 3.5609 % ||T1||/||T2|| : 5.2041 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 | 7 | | 0.971116 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.045979 | | 3 4 7 3 | 1 1 1 1 | 35 12 | 431 | 0.039357 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.053997 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.044637 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.049325 | | 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.060132 | | 2 1 5 1 | 1 5 1 2 | 14 10 | 1049 | -0.038619 | | 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | 0.052389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037741 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0215915732 27.7989208053 2 1.2764166332 34.7330634170 3 1.5506343188 42.1949062171 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.857955408898590 @@ 6 2 -196.603130348984223 @@ 6 3 -196.328912663380606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5050 % Double Excitation Contribution (+/-): 0.1423 % / 0.3527 % ||T1||/||T2|| : 14.1777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.991894 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.020534 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.015866 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.018283 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.014484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4859 % Double Excitation Contribution (+/-): 0.1689 % / 0.3452 % ||T1||/||T2|| : 13.9108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.970687 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.015590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7854 % Double Excitation Contribution (+/-): 0.3817 % / 0.8329 % ||T1||/||T2|| : 9.0184 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 | 7 | | 0.965995 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.024355 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.023698 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.025233 | | 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.028379 | | 2 1 5 1 | 1 1 1 3 | 14 11 | (+) 1072 | 0.024675 | | 2 1 5 1 | 1 1 1 3 | 14 11 | (-) 1072 | -0.025292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022042 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0309119454 28.0525410329 2 1.3319633454 36.2445663442 3 1.5750542522 42.8594064072 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.848635036748732 @@ 7 2 -196.547583636784793 @@ 7 3 -196.304492729982513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3489 % Double Excitation Contribution : 1.6511 % ||T1||/||T2|| : 7.7178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.985442 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.029613 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.029006 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.036437 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.044365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3667 % Double Excitation Contribution : 1.6333 % ||T1||/||T2|| : 7.7606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.980304 | +-----------------------------------------------------------------------------+ | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.026674 | | 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | 0.026673 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.032849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4391 % Double Excitation Contribution : 3.5609 % ||T1||/||T2|| : 5.2041 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 | 8 | | 0.971116 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.045979 | | 5 7 1 5 | 4 2 2 1 | 10 14 | 478 | 0.039357 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.053997 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.044637 | | 7 1 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.038619 | | 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | 0.052389 | | 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.060132 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.049325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037741 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0215915732 27.7989208053 2 1.2764166332 34.7330634170 3 1.5506343188 42.1949062171 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.857955408898590 @@ 7 2 -196.603130348984223 @@ 7 3 -196.328912663380606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5050 % Double Excitation Contribution (+/-): 0.1423 % / 0.3527 % ||T1||/||T2|| : 14.1777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.991894 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.015866 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.014484 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.018283 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.020534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4859 % Double Excitation Contribution (+/-): 0.1689 % / 0.3452 % ||T1||/||T2|| : 13.9108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.970687 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.015590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7854 % Double Excitation Contribution (+/-): 0.3817 % / 0.8329 % ||T1||/||T2|| : 9.0184 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 | 8 | | 0.965995 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.024355 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.023698 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.025233 | | 7 1 1 1 | 1 3 1 3 | 1 13 | (+) 1404 | 0.024675 | | 7 1 1 1 | 1 3 1 3 | 1 13 | (-) 1404 | -0.025292 | | 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.028379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022042 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0603640033 28.8539722957 2 1.0610233657 28.8719144608 3 2.1433950471 58.3247461402 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.819182978864546 @@ 8 2 -196.818523616411994 @@ 8 3 -195.736151935052760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7362 % Double Excitation Contribution : 1.2638 % ||T1||/||T2|| : 8.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.701442 | | 3 6 | 1 1 | 10 | | 0.701454 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.008407 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | 0.008407 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.005430 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.005430 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.011458 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.011457 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008009 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.008008 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.008191 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | -0.008190 | | 5 3 1 2 | 6 1 1 1 | 6 4 | 114 | 0.005067 | | 5 3 1 2 | 2 1 2 1 | 8 4 | 116 | -0.005067 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.018049 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.018048 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.012673 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.012673 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016359 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013414 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.008387 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | -0.009487 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013414 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016359 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.009486 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | -0.008389 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013548 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | 0.013548 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.007688 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.007689 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.015126 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | -0.012543 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.009418 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010586 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | 0.005257 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.013693 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | 0.015164 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | 0.005881 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.005939 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | -0.005257 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.009729 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.015164 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | 0.013693 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | -0.005881 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.009729 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.005939 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.012543 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | -0.015126 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.010586 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.009417 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | -0.009639 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | -0.008965 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.004679 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | -0.008965 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | -0.009742 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | 0.007548 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.009742 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.006501 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007253 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.005811 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.005559 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.005704 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | 0.005559 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.005704 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007049 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.006243 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007049 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.007405 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.005724 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.007405 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | 0.005339 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | -0.005339 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.009639 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.004680 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.008965 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.008965 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.007548 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.009742 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.009742 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | -0.006501 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | -0.005559 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | -0.005704 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | 0.007252 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | 0.005811 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | -0.005559 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | -0.005704 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.006243 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | -0.007049 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | 0.007049 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.005724 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.005339 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | -0.007405 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | 0.007405 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | 0.005339 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012416 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.008579 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | -0.005257 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006084 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.005215 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.012894 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.005881 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | 0.012416 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.014365 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.020605 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.005257 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016815 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | 0.014365 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | 0.012893 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.016814 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.020605 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | 0.008578 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006084 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | -0.005215 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.005881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.004497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7145 % Double Excitation Contribution : 1.2855 % ||T1||/||T2|| : 8.7630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701560 | | 3 6 | 1 1 | 10 | | 0.701725 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.008452 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.008450 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.005500 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.005499 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.011525 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | -0.011522 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008104 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008103 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.008236 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008234 | | 5 3 1 2 | 6 1 1 1 | 6 4 | 114 | 0.005132 | | 5 3 1 2 | 2 1 2 1 | 8 4 | 116 | 0.005131 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.018148 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | 0.018144 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.012823 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.012820 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016550 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013467 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.008334 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.009626 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013470 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016546 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.009629 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.008332 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013612 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013609 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.007798 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.007796 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.015200 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.012817 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.009539 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011075 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.014954 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.017656 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.005983 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.005464 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.017659 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.014950 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.005465 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.005983 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.012819 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.015197 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011077 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.009537 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.009642 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.008856 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.004677 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.008961 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.007857 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.007554 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.009745 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.006507 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007258 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.005810 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.005564 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.005706 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.004949 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.004537 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007041 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.006207 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.006911 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.007403 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.005807 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.005530 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.005760 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.008652 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.005112 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.005344 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.009644 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.004678 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.008963 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.008859 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.007556 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.009747 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.007860 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.006505 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.004948 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.007256 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.005809 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.005563 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.005704 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.004536 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.006206 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.006909 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007039 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.005804 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.005758 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.005529 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | 0.008650 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.005345 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.005110 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.007401 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012429 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.008586 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.005259 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006093 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.005219 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.015589 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.005883 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.012426 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.014351 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.020801 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.005260 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016465 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.014348 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015586 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.016460 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.020796 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.008584 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | 0.006091 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005218 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.005882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.004535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 58.3247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3686 % Double Excitation Contribution : 2.6314 % ||T1||/||T2|| : 6.0830 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 | 6 | | -0.696668 | | 7 2 | 1 1 | 4 | | 0.697205 | +-----------------------------------------------------------------------------+ | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.036846 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.036874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197351 Printed all double excitations greater than 0.032443 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0253563731 27.9013662197 2 1.0620170879 28.8989550169 3 2.1163909172 57.5899263858 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.854190609078046 @@ 8 2 -196.817529894230091 @@ 8 3 -195.763156064967973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5750 % Double Excitation Contribution (+/-): 0.1338 % / 0.2912 % ||T1||/||T2|| : 15.3070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.703335 | | 3 6 | 1 1 | 10 | | 0.703334 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.004125 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004125 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.005620 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005620 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003416 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003844 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003416 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003844 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004028 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004028 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.008839 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008839 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.006144 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.006064 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.006144 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.006064 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008037 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006491 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004337 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003961 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004656 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.005421 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006491 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008037 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004655 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003961 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006655 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006655 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003866 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.003641 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003866 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.003641 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007334 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005927 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006131 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004305 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004674 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005109 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.005495 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.006843 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.004932 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004626 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.006842 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005496 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004626 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010876 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.004932 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005927 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006131 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005676 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007334 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005109 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004305 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.003956 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.009307 | | 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | -0.002852 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004800 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004470 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006028 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002963 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004394 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003058 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004848 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.004269 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005219 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003641 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003913 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003243 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.002898 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.002760 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.002844 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003435 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003102 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003528 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.002939 | | 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002760 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.002840 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005098 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.003693 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.002660 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003956 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009307 | | 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | -0.002852 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004800 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006028 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002963 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004394 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004470 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.004268 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005219 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.003641 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003913 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003058 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004848 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003243 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.002760 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.002844 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.002899 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003102 | | 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | 0.002760 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003528 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003435 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.002939 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.002840 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.003693 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.002660 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005421 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004338 | | 8 5 1 5 | 1 1 1 2 | 1 26 | (+) 1852 | -0.002827 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006154 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004247 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.002621 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003018 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006403 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005676 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.002932 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004675 | | 6 5 3 5 | 1 6 1 2 | 6 31 | (+) 1922 | -0.002828 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006154 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005790 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.010338 | | 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.003005 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.002621 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010876 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008195 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005791 | | 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.003005 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006403 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008195 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.010337 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.004248 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003018 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.002932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199575 Printed all double excitations greater than 0.002608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5383 % Double Excitation Contribution (+/-): 0.1473 % / 0.3144 % ||T1||/||T2|| : 14.6823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.704297 | | 3 6 | 1 1 | 10 | | -0.704297 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.004222 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004222 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.002728 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.002728 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005754 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005754 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003506 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004023 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003506 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004023 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | -0.004113 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004113 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.009065 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.009065 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006458 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.006368 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.006458 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.006368 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008287 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006666 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.004403 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.004104 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004878 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005660 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006666 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008287 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.004878 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.004104 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006804 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006805 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.004057 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.003864 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.004057 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.003864 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.007499 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.006300 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006397 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004536 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.005380 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005513 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.006257 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.008239 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.002953 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.005163 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.008239 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006257 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.002953 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011432 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005163 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.006300 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006397 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005822 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007499 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005513 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004536 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004053 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.009540 | | 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | 0.002910 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004841 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004442 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006176 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002993 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004442 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.003944 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.004340 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005281 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003687 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003944 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | -0.003264 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.002920 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003467 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003117 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003467 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | -0.002810 | | 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002810 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.003234 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.002914 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.004290 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.002778 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.004270 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.002898 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005751 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004340 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.004053 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009541 | | 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | -0.002910 | | 7 6 1 5 | 1 2 3 2 | 5 16 | (+) 1347 | -0.002778 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.004841 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.006176 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | 0.002993 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004442 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004442 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.004340 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005281 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003687 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.003944 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.003944 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003264 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.002920 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003117 | | 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | -0.002810 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003467 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003467 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.002810 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.002913 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.002897 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.002778 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004340 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005660 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004403 | | 8 5 1 5 | 1 1 1 2 | 1 26 | (+) 1852 | 0.002867 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.006236 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | -0.004309 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003055 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.007837 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005822 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | -0.002953 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.005380 | | 6 5 3 5 | 1 6 1 2 | 6 31 | (+) 1922 | -0.002867 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006236 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.005855 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.010625 | | 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.002993 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011432 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.008174 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005856 | | 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | 0.002993 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007838 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008173 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.010624 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.004309 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003056 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.002953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.002718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 57.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0843 % Double Excitation Contribution (+/-): 0.2714 % / 0.6443 % ||T1||/||T2|| : 10.4024 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 | 6 | | 0.702024 | | 7 2 | 1 1 | 4 | | 0.702019 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006793 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.006793 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.005378 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005379 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.008579 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.008579 | | 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.005796 | | 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.005796 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.008928 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008927 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.016173 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.015574 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.016172 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.015573 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.006963 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.007496 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.013226 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.010763 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.013015 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007497 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.006962 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.010763 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.013227 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.005671 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.005671 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.009624 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.011818 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.009624 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.011818 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006410 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005466 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.007104 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.011680 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.009205 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.010046 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006451 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005609 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.006344 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.015444 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.018401 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.006342 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006452 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.018401 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.014688 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.015444 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005465 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.007103 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.006072 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006412 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.010046 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.011679 | | 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | -0.005656 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (-) 524 | -0.004533 | | 2 3 5 1 | 2 1 2 2 | 17 3 | (-) 531 | -0.003964 | | 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | 0.004257 | | 1 3 6 1 | 2 1 1 2 | 19 3 | (-) 533 | 0.004689 | | 1 3 6 1 | 4 1 1 2 | 21 3 | (-) 535 | -0.004045 | | 2 4 5 2 | 2 1 1 1 | 15 7 | (+) 621 | 0.004048 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.004017 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.009163 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005765 | | 5 2 3 1 | 2 1 1 2 | 9 3 | (-) 1052 | 0.004533 | | 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | -0.005655 | | 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | 0.004257 | | 4 2 6 1 | 1 1 1 2 | 18 3 | (-) 1061 | 0.004690 | | 1 2 7 1 | 2 1 1 2 | 20 3 | (-) 1063 | 0.004045 | | 1 2 7 1 | 5 1 1 2 | 23 3 | (-) 1066 | -0.003964 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.004018 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009162 | | 5 1 3 2 | 2 4 1 1 | 9 10 | (+) 1213 | 0.004432 | | 3 1 5 2 | 2 2 1 1 | 15 8 | (+) 1173 | 0.004048 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005766 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | 0.007180 | | 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | 0.009248 | | 7 1 2 1 | 1 5 1 3 | 4 15 | (+) 1712 | -0.004633 | | 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | 0.006905 | | 7 1 2 1 | 2 5 1 3 | 5 15 | (-) 1713 | 0.003916 | | 6 1 3 1 | 2 4 1 2 | 7 9 | (+) 1637 | 0.003991 | | 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | 0.007633 | | 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | -0.011726 | | 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | -0.009024 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.013014 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | 0.007633 | | 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | 0.009248 | | 2 1 7 1 | 1 4 1 2 | 12 9 | (+) 1642 | -0.004633 | | 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | 0.006905 | | 2 1 7 1 | 2 4 1 2 | 13 9 | (-) 1643 | 0.003917 | | 2 1 7 1 | 1 4 1 3 | 12 14 | (+) 1707 | 0.003991 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | -0.011726 | | 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | 0.007180 | | 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | -0.009024 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.005608 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.006071 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.009205 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.014690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.003828 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -197.8795469821472750 Iter. 1: Coupled cluster CCSD energy : -197.8835607138416606 Iter. 2: Coupled cluster CCSD energy : -197.8866336568940199 Iter. 3: Coupled cluster CCSD energy : -197.8866637428606907 Iter. 4: Coupled cluster CCSD energy : -197.8866846328492386 Iter. 5: Coupled cluster CCSD energy : -197.8866862641001774 Iter. 6: Coupled cluster CCSD energy : -197.8866857739509157 Iter. 7: Coupled cluster CCSD energy : -197.8866857622186330 Iter. 8: Coupled cluster CCSD energy : -197.8866857564992472 CCSD energy converged to within 0.10D-07 is -197.886685756499 Final 2-norm of the CC vector function: 3.30029441D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.5350174189 Total RSTAR energy: -197.8795469821 Total CCSD energy: -197.8866857565 +--------------------------------------------+ ! 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: 2617 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 1.3591101072 36.9832673114 2 1.4898720325 40.5414803014 3 1.6313718179 44.3918853262 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.527575649273700 @@ 1 2 -196.396813723949862 @@ 1 3 -196.255313938598874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5556 % Double Excitation Contribution : 1.4444 % ||T1||/||T2|| : 8.2605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.698100 | | 7 7 | 1 1 | 34 | | -0.698100 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.027077 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.027077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2785 % Double Excitation Contribution : 2.7215 % ||T1||/||T2|| : 5.9786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.289921 | | 5 5 | 1 2 | 26 | | 0.460745 | | 6 6 | 1 1 | 32 | | 0.566486 | | 7 7 | 1 1 | 34 | | 0.566486 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.038982 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.038982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197260 Printed all double excitations greater than 0.032994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.3919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2619 % Double Excitation Contribution : 4.7381 % ||T1||/||T2|| : 4.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.256888 | | 3 3 | 1 1 | 18 | | -0.256888 | | 5 5 | 1 2 | 26 | | 0.784777 | | 6 6 | 1 1 | 32 | | -0.304431 | | 7 7 | 1 1 | 34 | | -0.304431 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.045065 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.045065 | | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.075967 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.075967 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | 0.048748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.043534 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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 1.2397565475 33.7354917403 2 1.3066214599 35.5549785628 3 1.5202074646 41.3669493973 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.646929209018992 @@ 1 2 -196.580064296582634 @@ 1 3 -196.366478291929440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6835 % Double Excitation Contribution (+/-): 0.1290 % / 0.1875 % ||T1||/||T2|| : 17.7458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.666799 | | 7 7 | 1 1 | 34 | | 0.666799 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.199683 Printed all double excitations greater than 0.011252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5700 % Double Excitation Contribution (+/-): 0.1042 % / 0.3258 % ||T1||/||T2|| : 15.2166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.694819 | | 7 7 | 1 1 | 34 | | 0.694819 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.013115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1758 % Double Excitation Contribution (+/-): 0.1814 % / 0.6428 % ||T1||/||T2|| : 10.9692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.498913 | | 5 5 | 1 2 | 26 | | 0.821529 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.020131 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.020131 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.020044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018158 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.7875946117 21.4315395808 2 1.5752164608 42.8638203294 3 1.7074067129 46.4609000671 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.099091144793420 @@ 2 2 -196.311469295673191 @@ 2 3 -196.179279043609824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6193 % Double Excitation Contribution : 2.3807 % ||T1||/||T2|| : 6.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.985505 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033744 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.056848 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.032613 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.056959 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.045796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7817 % Double Excitation Contribution : 2.2183 % ||T1||/||T2|| : 6.6393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.967772 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.046104 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.030251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8266 % Double Excitation Contribution : 2.1734 % ||T1||/||T2|| : 6.7090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.968507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.032778 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.041500 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.050206 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.032463 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.030628 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.031789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029485 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.7465273900 20.3140436334 2 1.5101188149 41.0924232756 3 1.6715728685 45.4858115583 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.140158366467745 @@ 2 2 -196.376566941575135 @@ 2 3 -196.215112888049049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3091 % Double Excitation Contribution (+/-): 0.1756 % / 0.5154 % ||T1||/||T2|| : 11.9889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.990394 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.029305 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.020050 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.022751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.016624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3059 % Double Excitation Contribution (+/-): 0.1601 % / 0.5341 % ||T1||/||T2|| : 11.9609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.979942 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.017410 | | 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.016942 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.019915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4005 % Double Excitation Contribution (+/-): 0.1243 % / 0.4752 % ||T1||/||T2|| : 12.8766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.966978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016414 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.021339 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016012 | | 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.015662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015485 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.7875946117 21.4315395808 2 1.5752164608 42.8638203294 3 1.7074067129 46.4609000671 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.099091144793420 @@ 3 2 -196.311469295673191 @@ 3 3 -196.179279043609796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6193 % Double Excitation Contribution : 2.3807 % ||T1||/||T2|| : 6.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.985505 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.045796 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.032613 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.056959 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033744 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.056848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7817 % Double Excitation Contribution : 2.2183 % ||T1||/||T2|| : 6.6393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.967772 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.030251 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.046104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8266 % Double Excitation Contribution : 2.1734 % ||T1||/||T2|| : 6.7090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.968507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.032778 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.041500 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.050206 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031789 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.030628 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.032463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029485 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.7465273900 20.3140436334 2 1.5101188149 41.0924232756 3 1.6715728685 45.4858115583 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.140158366467745 @@ 3 2 -196.376566941575135 @@ 3 3 -196.215112888049049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3091 % Double Excitation Contribution (+/-): 0.1756 % / 0.5154 % ||T1||/||T2|| : 11.9889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.990394 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.022751 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.029305 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.020050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.016624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3059 % Double Excitation Contribution (+/-): 0.1601 % / 0.5341 % ||T1||/||T2|| : 11.9609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.979942 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.017410 | | 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.016942 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.019915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4005 % Double Excitation Contribution (+/-): 0.1243 % / 0.4752 % ||T1||/||T2|| : 12.8766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.966978 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016414 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.021339 | | 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.015662 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.016012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015485 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 1.3472310696 36.6600222535 2 1.3591101653 36.9832688910 3 1.8334880398 49.8917474943 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.539454686935727 @@ 4 2 -196.527575591222586 @@ 4 3 -196.053197716738595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4919 % Double Excitation Contribution : 1.5081 % ||T1||/||T2|| : 8.0813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.695984 | | 7 6 | 1 1 | 10 | | -0.695984 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010733 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.005815 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005445 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005422 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009765 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.005093 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009765 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005282 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005282 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006823 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006823 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.010733 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.005093 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009765 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009765 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.011569 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011551 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011551 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.005815 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005445 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005422 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005282 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005282 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006823 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006823 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011551 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.011569 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011551 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007103 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007103 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008052 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007103 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007103 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008052 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008052 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008052 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006076 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006076 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006507 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.005509 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.005509 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006507 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007575 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.008512 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011992 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005509 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013914 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006076 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005685 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.015862 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007575 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008512 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011992 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.011935 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.023482 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005509 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006076 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.023482 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.011935 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007575 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015862 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.023482 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.023482 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013914 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005685 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007575 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | -0.005111 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | 0.005111 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007714 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006337 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.006337 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006255 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007479 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.007479 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007714 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005350 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.006337 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.007479 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006255 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006337 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007479 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005350 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008066 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.008066 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008066 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.008066 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011555 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012896 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.016396 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.007988 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013949 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.014150 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012896 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011093 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.008000 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013949 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011555 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.016486 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013858 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.007988 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013949 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.016486 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011093 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.008000 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013949 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.013858 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.014150 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.016396 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.005793 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008332 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.007064 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.005220 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008332 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.005136 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009023 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.006158 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.013132 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.005136 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011019 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.006158 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.013132 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.005220 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007064 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011019 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.005136 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009023 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.005793 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.005136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.004912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3267 % Double Excitation Contribution : 1.6733 % ||T1||/||T2|| : 7.6656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.697288 | | 7 6 | 1 1 | 10 | | 0.697288 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.030546 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.030546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.8917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6428 % Double Excitation Contribution : 5.3572 % ||T1||/||T2|| : 4.2032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.685168 | | 3 2 | 1 1 | 4 | | 0.685167 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.088234 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.072001 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.088234 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.072001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194569 Printed all double excitations greater than 0.046291 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 1.3066206829 35.5549574203 2 1.3467744876 36.6475980249 3 1.8118047460 49.3017150569 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.580065073553243 @@ 4 2 -196.539911268948856 @@ 4 3 -196.074881010496938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5700 % Double Excitation Contribution (+/-): 0.1042 % / 0.3259 % ||T1||/||T2|| : 15.2163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.694819 | | 7 6 | 1 1 | 10 | | 0.694819 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005210 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002802 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.002885 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.002949 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005729 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002699 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002834 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004889 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005012 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002810 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004523 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002643 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003016 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003450 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005210 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005012 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002810 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004523 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002834 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004889 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005070 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004587 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003852 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002663 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005724 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002802 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.002885 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.002949 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005729 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002699 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002643 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003450 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003016 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002663 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005724 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005070 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004587 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003852 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003504 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003504 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003992 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003750 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003992 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004903 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004775 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004775 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004903 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002822 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004376 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003013 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006210 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002748 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007177 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003024 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003513 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002948 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007837 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006066 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003774 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002822 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004376 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003013 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006210 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008208 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005364 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.011947 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002748 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003024 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007165 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008208 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005364 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007837 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006066 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007165 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.011947 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007177 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003513 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002948 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003774 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003771 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003135 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003746 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003771 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002710 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003135 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003746 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002710 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003963 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003301 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003963 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005479 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006410 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.008056 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008013 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.003916 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004483 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006226 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006410 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003218 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005318 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003922 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006897 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005479 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.008849 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007052 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.003916 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006897 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.008849 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003218 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005318 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003922 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004483 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007052 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006226 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.008056 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.008013 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003460 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003816 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.002866 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003816 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004708 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003614 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.003333 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005661 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.002709 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003467 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005083 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.003333 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005661 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004708 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.002866 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005083 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003614 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003460 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.002709 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199569 Printed all double excitations greater than 0.002623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4811 % Double Excitation Contribution (+/-): 0.1175 % / 0.4015 % ||T1||/||T2|| : 13.8460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.699456 | | 7 6 | 1 1 | 10 | | 0.699457 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.015547 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.015547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7788 % Double Excitation Contribution (+/-): 0.2207 % / 1.0005 % ||T1||/||T2|| : 8.9937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693548 | | 3 2 | 1 1 | 4 | | 0.693586 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.036192 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.036187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022102 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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 1.0588084460 28.8116434294 2 1.1497110757 31.2852298113 3 1.4132922061 38.4576372208 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.827877310478300 @@ 5 2 -196.736974680798340 @@ 5 3 -196.473393550413221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3823 % Double Excitation Contribution : 1.6177 % ||T1||/||T2|| : 7.7984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.700331 | | 3 7 | 1 1 | 35 | | -0.700331 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.038016 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.038016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2167 % Double Excitation Contribution : 1.7833 % ||T1||/||T2|| : 7.4213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.693393 | | 3 7 | 1 1 | 35 | | 0.693393 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.038161 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.038161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198209 Printed all double excitations greater than 0.026708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3294 % Double Excitation Contribution : 2.6706 % ||T1||/||T2|| : 6.0369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.974905 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.055590 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.042775 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.042775 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.041289 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.049917 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | -0.033432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.032684 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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 0.9745199618 26.5180371012 2 1.0233514619 27.8468098127 3 1.3576768103 36.9442653188 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.912165794686672 @@ 5 2 -196.863334294558939 @@ 5 3 -196.529008946171530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5951 % Double Excitation Contribution (+/-): 0.1155 % / 0.2894 % ||T1||/||T2|| : 15.6843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.697394 | | 3 7 | 1 1 | 35 | | 0.697394 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015304 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199595 Printed all double excitations greater than 0.012726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5279 % Double Excitation Contribution (+/-): 0.1163 % / 0.3559 % ||T1||/||T2|| : 14.5189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.703002 | | 3 7 | 1 1 | 35 | | 0.703002 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015939 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.013743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2368 % Double Excitation Contribution (+/-): 0.2309 % / 0.5323 % ||T1||/||T2|| : 11.4027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.971774 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | 0.019871 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.019854 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.021800 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.019854 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.021800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017473 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 1.0257336826 27.9116333344 2 1.3289539775 36.1626772789 3 1.5727737123 42.7973497604 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.860952073895305 @@ 6 2 -196.557731779005195 @@ 6 3 -196.313912044210042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7302 % Double Excitation Contribution : 2.2698 % ||T1||/||T2|| : 6.5618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.981996 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.031555 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.035277 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.057012 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.040072 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.033312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8861 % Double Excitation Contribution : 2.1139 % ||T1||/||T2|| : 6.8048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.976897 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.032786 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.041839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8012 % Double Excitation Contribution : 5.1988 % ||T1||/||T2|| : 4.2703 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 | 7 | | 0.961075 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.048347 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.110594 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.067529 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.057422 | | 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.066875 | | 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | 0.050398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194732 Printed all double excitations greater than 0.045602 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 1.0176029272 27.6903842248 2 1.2733684327 34.6501176618 3 1.5490944896 42.1530053334 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.869082829314493 @@ 6 2 -196.613317323845450 @@ 6 3 -196.337591266920953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4138 % Double Excitation Contribution (+/-): 0.1250 % / 0.4612 % ||T1||/||T2|| : 13.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.991189 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.024257 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.020662 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.017661 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.015910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.015313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3757 % Double Excitation Contribution (+/-): 0.1661 % / 0.4581 % ||T1||/||T2|| : 12.6171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.969063 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.019644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4711 % Double Excitation Contribution (+/-): 0.3181 % / 1.2108 % ||T1||/||T2|| : 8.0253 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 | 7 | | 0.962040 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.026621 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.051502 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.034863 | | 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.032048 | | 2 1 5 1 | 1 1 1 3 | 14 11 | (-) 1072 | -0.024955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024730 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 1.0257336826 27.9116333344 2 1.3289539775 36.1626772789 3 1.5727737123 42.7973497604 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.860952073895305 @@ 7 2 -196.557731779005223 @@ 7 3 -196.313912044210042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7302 % Double Excitation Contribution : 2.2698 % ||T1||/||T2|| : 6.5618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.981996 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.031555 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.035277 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.033312 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.040072 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.057012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8861 % Double Excitation Contribution : 2.1139 % ||T1||/||T2|| : 6.8048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.976897 | +-----------------------------------------------------------------------------+ | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.032786 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.041839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8012 % Double Excitation Contribution : 5.1988 % ||T1||/||T2|| : 4.2703 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 | 8 | | 0.961075 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.048347 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.110594 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.067529 | | 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | 0.050398 | | 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.066875 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.057422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194732 Printed all double excitations greater than 0.045602 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 1.0176029272 27.6903842248 2 1.2733684327 34.6501176618 3 1.5490944896 42.1530053334 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.869082829314465 @@ 7 2 -196.613317323845450 @@ 7 3 -196.337591266920981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4138 % Double Excitation Contribution (+/-): 0.1250 % / 0.4612 % ||T1||/||T2|| : 13.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.991189 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.017661 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.015910 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.020662 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.024257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.015313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3757 % Double Excitation Contribution (+/-): 0.1661 % / 0.4581 % ||T1||/||T2|| : 12.6171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.969063 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.019644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4711 % Double Excitation Contribution (+/-): 0.3181 % / 1.2108 % ||T1||/||T2|| : 8.0253 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 | 8 | | 0.962040 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.026621 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.051502 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.034863 | | 7 1 1 1 | 1 3 1 3 | 1 13 | (-) 1404 | -0.024955 | | 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.032048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024730 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 3 2.13372512D+00 2.91451812D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 1.05789049 2 1.05880845 3 2.13372512 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00291452 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0578904073 28.7866623257 2 1.0588084459 28.8116434249 3 2.0261067736 55.1331698668 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.828795349175493 @@ 8 2 -196.827877310645761 @@ 8 3 -195.860578982899739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4323 % Double Excitation Contribution : 1.5677 % ||T1||/||T2|| : 7.9237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.700229 | | 3 6 | 1 1 | 10 | | 0.700228 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.026990 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.026990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3823 % Double Excitation Contribution : 1.6177 % ||T1||/||T2|| : 7.7984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.700329 | | 3 6 | 1 1 | 10 | | 0.700332 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.027398 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.027398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1723 % Double Excitation Contribution : 99.8277 % ||T1||/||T2|| : 0.0415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.016922 | | 3 6 | 1 1 | 10 | | 0.016922 | | 6 3 | 1 1 | 6 | | 0.023869 | | 7 2 | 1 1 | 4 | | -0.023884 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.695556 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.695539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.008301 Printed all double excitations greater than 0.199828 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 1.0233525640 27.8468398023 2 1.0592758428 28.8243619424 3 2.0032734124 54.5118425015 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.863333192459066 @@ 8 2 -196.827409913713524 @@ 8 3 -195.883412344133205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5279 % Double Excitation Contribution (+/-): 0.1163 % / 0.3559 % ||T1||/||T2|| : 14.5192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.703002 | | 3 6 | 1 1 | 10 | | 0.703002 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.004285 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004285 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.005855 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005855 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003268 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003968 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003268 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003968 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004244 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004244 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.008654 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008654 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.005565 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.005604 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.005565 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.005604 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008091 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006030 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003619 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003735 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004185 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006030 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008091 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003735 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006620 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006620 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003463 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003463 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007323 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005495 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005884 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004053 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004450 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005121 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.004726 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.007466 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.004903 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.003826 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.007466 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.004726 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.003826 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.009486 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.004903 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005495 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005884 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005427 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007324 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005121 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004053 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.003646 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.008664 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005268 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004875 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005569 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002831 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004639 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003099 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005489 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.005815 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005378 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004397 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004189 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003789 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.002976 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003144 | | 6 5 1 7 | 1 3 3 1 | 5 20 | (-) 910 | -0.002753 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003339 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003573 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003331 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003706 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003820 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003923 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003038 | | 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002785 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.002971 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003511 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005188 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004129 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003372 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003646 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.008664 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005268 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005569 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002831 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004639 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004875 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.005815 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005378 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.004397 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004189 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003099 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005489 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003789 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003339 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003573 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.002976 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003144 | | 7 5 1 6 | 1 5 3 1 | 5 21 | (-) 1462 | 0.002753 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003331 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003820 | | 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | 0.002785 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003923 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003706 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003038 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.002971 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.003511 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004129 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003372 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004185 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003619 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007569 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.005470 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003342 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003724 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003128 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008007 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005427 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003772 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004450 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007569 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.006232 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013520 | | 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.002811 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003342 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.009486 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.009631 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006232 | | 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.002811 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008007 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009631 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013520 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005470 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003724 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003128 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.002748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4715 % Double Excitation Contribution (+/-): 0.1345 % / 0.3940 % ||T1||/||T2|| : 13.7187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.703895 | | 3 6 | 1 1 | 10 | | -0.703896 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.004343 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004343 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005913 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005913 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003431 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004193 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003431 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004193 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | -0.004305 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004305 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.008789 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008789 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.005786 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.005889 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.005786 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.005889 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008351 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006170 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.003575 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003865 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004344 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006170 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008351 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.003865 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006898 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006898 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003722 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003722 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.007428 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005847 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005963 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004265 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.005282 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005650 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | 0.003364 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.005559 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009614 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.003788 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.004990 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | -0.003364 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.009614 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005559 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.003788 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.009994 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.004991 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.005847 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.005963 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005536 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007428 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005650 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004265 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003631 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.008776 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005409 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004851 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005624 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002953 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004851 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004361 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006230 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005618 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004724 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004361 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | -0.003831 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | 0.002963 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.003241 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | -0.003027 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003874 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003705 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003874 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.004804 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.004723 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.005856 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004586 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.005678 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.004173 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.007388 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.006270 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003631 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.008776 | | 7 6 1 5 | 1 2 3 2 | 5 16 | (+) 1347 | -0.003169 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005409 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005624 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | 0.002953 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004851 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004851 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.006230 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005618 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004724 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.004361 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004361 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003831 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.002963 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003241 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003026 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003705 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003874 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003874 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.004723 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004173 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004585 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.006270 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004345 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003575 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.007632 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | -0.005414 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003364 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003766 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | 0.003137 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.010209 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005535 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | -0.003788 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.005282 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007632 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.006155 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.013819 | | 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.002953 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | -0.003364 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.009994 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.009381 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006154 | | 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | 0.002953 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.010209 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009381 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013819 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005414 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003766 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003137 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.002908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 54.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1485 % Double Excitation Contribution (+/-): 0.0956 % / 99.7559 % ||T1||/||T2|| : 0.0386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.008952 | | 3 6 | 1 1 | 10 | | 0.008974 | | 6 3 | 1 1 | 6 | | -0.025704 | | 7 2 | 1 1 | 4 | | -0.025722 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.693062 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.693418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.007707 Printed all double excitations greater than 0.199851 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -197.8866857564992472 Iter. 1: Coupled cluster CC3 energy : -197.8902523918250722 Iter. 2: Coupled cluster CC3 energy : -197.8901220079757479 Iter. 3: Coupled cluster CC3 energy : -197.8901519275614760 Iter. 4: Coupled cluster CC3 energy : -197.8901542980163981 Iter. 5: Coupled cluster CC3 energy : -197.8901538605011297 Iter. 6: Coupled cluster CC3 energy : -197.8901538904528934 Iter. 7: Coupled cluster CC3 energy : -197.8901538950962049 CC3 energy converged to within 0.10D-07 is -197.890153895096 Final 2-norm of the CC vector function: 2.82577674D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.5350174189 Total RSTAR energy: -197.8866857565 Total CC3 energy: -197.8901538951 +--------------------------------------------+ ! 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: 2617 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.631372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3599417243 37.0058967626 2 1.4892240316 40.5238472996 3 1.6251043565 44.2213390266 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.530212170813144 @@ 1 2 -196.400929863457378 @@ 1 3 -196.265049538573095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4487 % Double Excitation Contribution : 1.5513 % ||T1||/||T2|| : 7.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.697496 | | 7 7 | 1 1 | 34 | | -0.697496 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.027877 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.027877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.024910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3415 % Double Excitation Contribution : 3.6585 % ||T1||/||T2|| : 5.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.279737 | | 5 5 | 1 2 | 26 | | 0.452534 | | 6 6 | 1 1 | 32 | | 0.569042 | | 7 7 | 1 1 | 34 | | 0.569042 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.066401 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.066401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196307 Printed all double excitations greater than 0.038255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.2213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8762 % Double Excitation Contribution : 12.1238 % ||T1||/||T2|| : 2.6923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.239334 | | 3 3 | 1 1 | 18 | | -0.239334 | | 5 5 | 1 2 | 26 | | 0.743046 | | 6 6 | 1 1 | 32 | | -0.318939 | | 7 7 | 1 1 | 34 | | -0.318939 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.191213 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.191213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.187485 Printed all double excitations greater than 0.069638 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= 1.625104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.359939 37.005835 2 1.489225 40.523878 3 1.625136 44.222204 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.265017744555138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4487 % Double Excitation Contribution : 1.5513 % ||T1||/||T2|| : 7.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.697496 | | 7 7 | 1 1 | 34 | | -0.697496 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.027877 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.027877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.024910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3436 % Double Excitation Contribution : 3.6564 % ||T1||/||T2|| : 5.1331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.279743 | | 5 5 | 1 2 | 26 | | 0.452528 | | 6 6 | 1 1 | 32 | | 0.569051 | | 7 7 | 1 1 | 34 | | 0.569051 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.066332 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.066332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.038244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.2222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9071 % Double Excitation Contribution : 12.0929 % ||T1||/||T2|| : 2.6962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.239365 | | 3 3 | 1 1 | 18 | | -0.239365 | | 5 5 | 1 2 | 26 | | 0.743267 | | 6 6 | 1 1 | 32 | | -0.318889 | | 7 7 | 1 1 | 34 | | -0.318889 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.190851 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.190851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.187518 Printed all double excitations greater than 0.069550 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= 1.489225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.359913 37.005110 2 1.489296 40.525801 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.400858061415136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4520 % Double Excitation Contribution : 1.5480 % ||T1||/||T2|| : 7.9750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.697511 | | 7 7 | 1 1 | 34 | | -0.697511 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.027840 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.027840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3948 % Double Excitation Contribution : 3.6052 % ||T1||/||T2|| : 5.1709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.280202 | | 5 5 | 1 2 | 26 | | 0.452523 | | 6 6 | 1 1 | 32 | | 0.569135 | | 7 7 | 1 1 | 34 | | 0.569135 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.064857 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.064857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196362 Printed all double excitations greater than 0.037974 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.359913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.359889 37.004459 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.530265010993901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4549 % Double Excitation Contribution : 1.5451 % ||T1||/||T2|| : 7.9826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.697523 | | 7 7 | 1 1 | 34 | | -0.697523 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.027810 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.027810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024860 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.520207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2412291780 33.7755640557 2 1.3074934085 35.5787054905 3 1.5248039248 41.4920254413 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.648924717076142 @@ 1 2 -196.582660486604311 @@ 1 3 -196.365349970342720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6645 % Double Excitation Contribution (+/-): 0.1357 % / 0.1998 % ||T1||/||T2|| : 17.2362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.666918 | | 7 7 | 1 1 | 34 | | 0.666918 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.199664 Printed all double excitations greater than 0.011584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5438 % Double Excitation Contribution (+/-): 0.1113 % / 0.3448 % ||T1||/||T2|| : 14.7724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.694435 | | 7 7 | 1 1 | 34 | | 0.694435 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.013508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0768 % Double Excitation Contribution (+/-): 0.2112 % / 0.7120 % ||T1||/||T2|| : 10.3594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.502237 | | 5 5 | 1 2 | 26 | | 0.819122 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.021709 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.021709 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.021044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019217 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.524804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.241232 33.775631 2 1.307495 35.578761 3 1.524812 41.492243 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.365341992868110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6645 % Double Excitation Contribution (+/-): 0.1357 % / 0.1998 % ||T1||/||T2|| : 17.2362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.666919 | | 7 7 | 1 1 | 34 | | 0.666919 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.199664 Printed all double excitations greater than 0.011584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5438 % Double Excitation Contribution (+/-): 0.1113 % / 0.3448 % ||T1||/||T2|| : 14.7724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.694435 | | 7 7 | 1 1 | 34 | | 0.694435 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.013508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0768 % Double Excitation Contribution (+/-): 0.2112 % / 0.7120 % ||T1||/||T2|| : 10.3594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.502237 | | 5 5 | 1 2 | 26 | | 0.819122 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.021709 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.021709 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.021044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019217 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= 1.307495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.241156 33.773567 2 1.307450 35.577518 Converged root to diff. 0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.582704142897086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6653 % Double Excitation Contribution (+/-): 0.1353 % / 0.1994 % ||T1||/||T2|| : 17.2557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.666924 | | 7 7 | 1 1 | 34 | | 0.666924 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.199665 Printed all double excitations greater than 0.011571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5449 % Double Excitation Contribution (+/-): 0.1110 % / 0.3441 % ||T1||/||T2|| : 14.7891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.694446 | | 7 7 | 1 1 | 34 | | 0.694446 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013493 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.241156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.241135 33.773012 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.649018503744827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6656 % Double Excitation Contribution (+/-): 0.1351 % / 0.1992 % ||T1||/||T2|| : 17.2652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.666916 | | 7 7 | 1 1 | 34 | | 0.666916 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.199665 Printed all double excitations greater than 0.011565 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.707407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7942170005 21.6117439454 2 1.5737169066 42.8230153832 3 1.7086070515 46.4935629429 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.095936894641738 @@ 2 2 -196.316436988498111 @@ 2 3 -196.181546843571368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2973 % Double Excitation Contribution : 2.7027 % ||T1||/||T2|| : 6.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.983744 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035756 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.062637 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.035777 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.061938 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.050660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4854 % Double Excitation Contribution : 2.5146 % ||T1||/||T2|| : 6.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.966670 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.055039 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.036293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197469 Printed all double excitations greater than 0.031715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6405 % Double Excitation Contribution : 2.3595 % ||T1||/||T2|| : 6.4328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.967777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033933 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.043078 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.052189 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033414 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.031549 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.032713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030722 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.708607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794220 21.611819 2 1.573716 42.823001 3 1.708608 46.493578 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 -196.181546277453151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2973 % Double Excitation Contribution : 2.7027 % ||T1||/||T2|| : 6.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.983744 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035756 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.062637 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.035777 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.061938 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.050660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4854 % Double Excitation Contribution : 2.5146 % ||T1||/||T2|| : 6.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.966670 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.055039 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.036293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197469 Printed all double excitations greater than 0.031715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6405 % Double Excitation Contribution : 2.3595 % ||T1||/||T2|| : 6.4328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.967777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033933 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.043078 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.052189 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033414 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.031549 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.032713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030722 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= 1.573716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.793950 21.604479 2 1.573788 42.824946 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.316366055845833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3081 % Double Excitation Contribution : 2.6919 % ||T1||/||T2|| : 6.0124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.983803 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035683 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.062441 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.035666 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.061761 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.050482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4944 % Double Excitation Contribution : 2.5056 % ||T1||/||T2|| : 6.2378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.966711 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.054742 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.036081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031658 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.793950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.792732 21.571322 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.792732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.792730 21.571274 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.097424140111372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3595 % Double Excitation Contribution : 2.6405 % ||T1||/||T2|| : 6.0721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.984081 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035337 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.061519 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.035144 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.060920 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.049639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032500 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.671573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7533860452 20.5006771340 2 1.5082987792 41.0428975836 3 1.6728768284 45.5212941144 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.136767849908807 @@ 2 2 -196.381855115919279 @@ 2 3 -196.217277066663883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2190 % Double Excitation Contribution (+/-): 0.1985 % / 0.5825 % ||T1||/||T2|| : 11.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.989680 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.031966 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.022342 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.025046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2252 % Double Excitation Contribution (+/-): 0.1763 % / 0.5985 % ||T1||/||T2|| : 11.3169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.979150 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.020768 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.020999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3457 % Double Excitation Contribution (+/-): 0.1354 % / 0.5189 % ||T1||/||T2|| : 12.3217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.966220 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.017069 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.022173 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016178 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= 1.672877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.753390 20.500777 2 1.508299 41.042892 3 1.672878 45.521318 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.217276174539933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2190 % Double Excitation Contribution (+/-): 0.1985 % / 0.5825 % ||T1||/||T2|| : 11.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.989680 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.031966 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.022342 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.025046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2252 % Double Excitation Contribution (+/-): 0.1763 % / 0.5985 % ||T1||/||T2|| : 11.3169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.979149 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.020768 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.020999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3457 % Double Excitation Contribution (+/-): 0.1354 % / 0.5189 % ||T1||/||T2|| : 12.3217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.966220 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.017069 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.022173 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016178 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= 1.508299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.753062 20.491857 2 1.508387 41.045306 Converged root to diff. -0.000089 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.381766609803037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2226 % Double Excitation Contribution (+/-): 0.1975 % / 0.5799 % ||T1||/||T2|| : 11.2975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.989708 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.031860 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.022238 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.024948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2279 % Double Excitation Contribution (+/-): 0.1757 % / 0.5964 % ||T1||/||T2|| : 11.3366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.979181 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.020646 | | 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.020974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017574 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.753062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751888 20.459900 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751885 20.459842 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.138268502800884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2363 % Double Excitation Contribution (+/-): 0.1941 % / 0.5697 % ||T1||/||T2|| : 11.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.989814 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.031435 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.021851 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.024573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017478 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.707407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7942170005 21.6117439454 2 1.5737169066 42.8230153832 3 1.7086070515 46.4935629429 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.095936894641738 @@ 3 2 -196.316436988498111 @@ 3 3 -196.181546843571340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2973 % Double Excitation Contribution : 2.7027 % ||T1||/||T2|| : 6.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.983744 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.050660 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.035777 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.061938 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035756 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.062637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4854 % Double Excitation Contribution : 2.5146 % ||T1||/||T2|| : 6.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.966670 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.036293 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.055039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197469 Printed all double excitations greater than 0.031715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6405 % Double Excitation Contribution : 2.3595 % ||T1||/||T2|| : 6.4328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.967777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033933 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.043078 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.052189 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.032713 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.031549 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.033414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030722 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.708607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794220 21.611819 2 1.573716 42.823001 3 1.708608 46.493578 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 -196.181546277453123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2973 % Double Excitation Contribution : 2.7027 % ||T1||/||T2|| : 6.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.983744 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.050660 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.035777 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.061938 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035756 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.062637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4854 % Double Excitation Contribution : 2.5146 % ||T1||/||T2|| : 6.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.966670 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.036293 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.055039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197469 Printed all double excitations greater than 0.031715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6405 % Double Excitation Contribution : 2.3595 % ||T1||/||T2|| : 6.4328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.967777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033933 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.043078 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.052189 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.032713 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.031549 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.033414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030722 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= 1.573716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.793950 21.604479 2 1.573788 42.824946 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.316366055845833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3081 % Double Excitation Contribution : 2.6919 % ||T1||/||T2|| : 6.0124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.983803 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.050482 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.035666 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.061761 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035683 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.062441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4944 % Double Excitation Contribution : 2.5056 % ||T1||/||T2|| : 6.2378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.966711 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.036081 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.054742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031658 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.793950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.792732 21.571322 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.792732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.792730 21.571274 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.097424140111372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3595 % Double Excitation Contribution : 2.6405 % ||T1||/||T2|| : 6.0721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.984081 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.049639 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.035144 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.060920 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035337 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.061519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032500 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.671573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7533860452 20.5006771340 2 1.5082987792 41.0428975836 3 1.6728768284 45.5212941144 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.136767849908807 @@ 3 2 -196.381855115919279 @@ 3 3 -196.217277066663854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2190 % Double Excitation Contribution (+/-): 0.1985 % / 0.5825 % ||T1||/||T2|| : 11.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.989680 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.025046 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.031966 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.022342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2252 % Double Excitation Contribution (+/-): 0.1763 % / 0.5985 % ||T1||/||T2|| : 11.3169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.979150 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.020768 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.020999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3457 % Double Excitation Contribution (+/-): 0.1354 % / 0.5189 % ||T1||/||T2|| : 12.3217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.966220 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.017069 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.022173 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.016440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016178 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= 1.672877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.753390 20.500777 2 1.508299 41.042892 3 1.672878 45.521318 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.217276174539904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2190 % Double Excitation Contribution (+/-): 0.1985 % / 0.5825 % ||T1||/||T2|| : 11.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.989680 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.025046 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.031966 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.022342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2252 % Double Excitation Contribution (+/-): 0.1763 % / 0.5985 % ||T1||/||T2|| : 11.3169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.979149 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.020768 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.020999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3457 % Double Excitation Contribution (+/-): 0.1354 % / 0.5189 % ||T1||/||T2|| : 12.3217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.966220 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.017069 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.022173 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.016440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016178 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= 1.508299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.753062 20.491857 2 1.508387 41.045306 Converged root to diff. -0.000089 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.381766609803037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2226 % Double Excitation Contribution (+/-): 0.1975 % / 0.5799 % ||T1||/||T2|| : 11.2975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.989708 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.024948 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.031860 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.022238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2279 % Double Excitation Contribution (+/-): 0.1757 % / 0.5964 % ||T1||/||T2|| : 11.3366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.979181 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.020646 | | 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.020974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017574 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.753062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751888 20.459900 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751885 20.459842 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.138268502800884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2363 % Double Excitation Contribution (+/-): 0.1941 % / 0.5697 % ||T1||/||T2|| : 11.3989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.989814 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.024573 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.031435 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.021851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017478 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 1.833488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3481682679 36.6855247176 2 1.3599883732 37.0071661445 3 1.6748334963 45.5745377545 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.541985627194208 @@ 4 2 -196.530165521884641 @@ 4 3 -196.215320398834308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4005 % Double Excitation Contribution : 1.5995 % ||T1||/||T2|| : 7.8435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.695396 | | 7 6 | 1 1 | 10 | | -0.695396 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010881 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006180 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005632 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005489 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009901 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.005350 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009901 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005439 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005439 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006892 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006892 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.010881 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.005350 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009901 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009901 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.012216 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011691 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011691 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006180 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005632 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005489 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005439 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005439 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006892 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006892 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011691 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.012216 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011691 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007324 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007324 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008132 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007324 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007324 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008132 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008132 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008132 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006204 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006204 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006213 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.005631 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.005631 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006213 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007709 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.008425 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012297 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005631 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014371 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006204 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005666 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.015905 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007709 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008425 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012297 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.011835 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024208 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005631 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006204 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024208 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.011835 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007709 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015905 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024208 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024208 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014371 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005666 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007709 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | -0.005101 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | 0.005101 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007860 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006447 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.006447 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006505 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007622 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.007622 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007860 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005442 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.006447 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.007622 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006505 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006447 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007622 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005442 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008334 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.008334 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008334 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.008334 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011824 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013304 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.016882 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.008287 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014336 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.014688 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013304 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011384 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.008094 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014336 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011824 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.017066 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.014137 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.008287 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014336 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.017066 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011384 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.008094 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014336 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.014137 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.014688 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.016882 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006591 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008601 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008202 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.005754 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008601 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.005824 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.007255 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009284 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.006515 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.013926 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.007255 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011343 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.006515 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.013926 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.005754 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.005824 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008202 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011343 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.007255 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009284 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006591 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.007255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.005059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1848 % Double Excitation Contribution : 1.8152 % ||T1||/||T2|| : 7.3545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.696555 | | 7 6 | 1 1 | 10 | | 0.696555 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.031357 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.031357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0558 % Double Excitation Contribution : 99.9442 % ||T1||/||T2|| : 0.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.006716 | | 3 2 | 1 1 | 4 | | -0.006716 | | 6 7 | 1 1 | 12 | | 0.015090 | | 7 6 | 1 1 | 10 | | 0.015090 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.953375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.004726 Printed all double excitations greater than 0.199944 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= 1.674833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.348129 36.684457 2 1.359951 37.006150 3 1.682575 45.785200 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= 1.682575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.348132 36.684528 2 1.359954 37.006218 3 1.682214 45.775366 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= 1.682214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.348132 36.684525 2 1.359953 37.006215 3 1.682231 45.775827 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.207923159842125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4036 % Double Excitation Contribution : 1.5964 % ||T1||/||T2|| : 7.8512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.695413 | | 7 6 | 1 1 | 10 | | -0.695413 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010878 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006161 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005628 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005488 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009898 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.005343 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009898 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005436 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005436 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006891 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006891 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.010878 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.005343 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009898 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009898 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.012195 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011688 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011688 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006161 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005628 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005488 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005436 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005436 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006891 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006891 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011688 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.012195 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011688 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007320 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007320 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008131 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007320 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007320 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008131 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008131 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008131 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006202 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006202 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006221 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.005628 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.005628 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006221 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007707 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.008421 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012283 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005628 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014348 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006202 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005667 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.015891 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007707 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008421 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012283 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.011822 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024171 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005628 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006202 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024171 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.011822 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007707 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015891 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024171 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024171 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014348 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005667 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007707 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | -0.005101 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | 0.005101 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007857 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006445 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.006445 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006500 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007619 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.007619 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007857 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005441 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.006445 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.007619 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006500 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006445 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007619 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005441 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008329 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.008329 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008329 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.008329 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011819 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013292 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.016871 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.008280 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014323 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.014666 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013292 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011379 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.008094 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014323 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011819 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.017043 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.014132 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.008280 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014323 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.017043 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011379 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.008094 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014323 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.014132 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.014666 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.016871 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006570 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008596 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008169 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.005739 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008596 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.005792 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.007200 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009281 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.006500 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.013910 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.007200 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011337 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.006500 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.013910 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.005739 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.005792 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008169 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011337 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.007200 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009281 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006570 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.007200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.005054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1903 % Double Excitation Contribution : 1.8097 % ||T1||/||T2|| : 7.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.696579 | | 7 6 | 1 1 | 10 | | 0.696579 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.031318 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.031318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198182 Printed all double excitations greater than 0.026905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0569 % Double Excitation Contribution : 99.9431 % ||T1||/||T2|| : 0.0239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.006928 | | 3 2 | 1 1 | 4 | | -0.006928 | | 6 7 | 1 1 | 12 | | 0.015161 | | 7 6 | 1 1 | 10 | | 0.015161 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.952600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.004769 Printed all double excitations greater than 0.199943 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.359953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.348062 36.682641 2 1.359889 37.004456 Converged root to diff. 0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.530265109682148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4092 % Double Excitation Contribution : 1.5908 % ||T1||/||T2|| : 7.8653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.695441 | | 7 6 | 1 1 | 10 | | -0.695441 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010872 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006140 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005621 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005486 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009893 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.005330 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009893 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005432 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005432 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006889 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006889 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.010872 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.005330 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009893 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009893 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.012160 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011683 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011683 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006140 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005621 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005486 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005432 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005432 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006889 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006889 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011683 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.012160 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011683 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007313 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007313 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008129 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007313 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007313 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008129 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008129 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008129 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006198 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006198 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006238 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.005624 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.005624 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006238 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007702 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.008412 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012260 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005624 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014310 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006198 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005668 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.015869 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007702 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008412 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012260 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.011808 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024104 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005624 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006198 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024104 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.011808 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007702 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015869 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024104 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024104 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014310 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005668 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007702 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | -0.005101 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | 0.005101 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007851 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006441 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.006441 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006489 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007613 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.007613 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007851 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005439 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.006441 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.007613 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006489 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006441 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007613 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005439 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008319 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.008319 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008319 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.008319 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011808 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013270 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.016851 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.008266 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014301 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.014627 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013270 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011369 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.008091 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014301 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011808 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.017004 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.014120 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.008266 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014301 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.017004 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011369 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.008091 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014301 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.014120 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.014627 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.016851 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006531 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008589 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008112 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.005714 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008589 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.005735 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.007068 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009274 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.006480 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.013880 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.007068 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011328 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.006480 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.013880 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.005714 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.005735 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008112 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011328 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.007068 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009274 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006531 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.007068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.005045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2004 % Double Excitation Contribution : 1.7996 % ||T1||/||T2|| : 7.3870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.696621 | | 7 6 | 1 1 | 10 | | 0.696621 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.031244 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.031244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026830 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.348062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.348059 36.682549 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.542094985528621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4092 % Double Excitation Contribution : 1.5908 % ||T1||/||T2|| : 7.8653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.695441 | | 7 6 | 1 1 | 10 | | -0.695441 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010872 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006140 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005621 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005486 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009893 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.005330 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009893 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005432 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005432 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006889 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006889 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.010872 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.005330 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009893 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009893 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.012160 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011683 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011683 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006140 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005621 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005486 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005432 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005432 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006889 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006889 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011683 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.012160 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011683 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007313 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007313 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008129 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007313 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007313 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008129 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008129 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008129 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006198 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006198 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006238 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.005624 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.005624 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006238 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007702 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.008412 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012260 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005624 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014310 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006198 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005668 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.015869 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007702 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008412 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012260 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.011808 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024104 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005624 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006198 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024104 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.011808 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007702 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015869 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024104 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024104 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014310 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005668 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007702 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | -0.005101 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | 0.005101 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007851 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006441 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.006441 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006489 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007613 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.007613 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007851 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005439 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.006441 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.007613 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006489 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006441 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007613 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005439 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008319 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.008319 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008319 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.008319 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011808 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013270 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.016851 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.008266 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014301 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.014627 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013270 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011369 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.008091 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014301 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011808 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.017004 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.014120 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.008266 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014301 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.017004 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011369 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.008091 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014301 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.014120 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.014627 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.016851 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006531 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008589 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008112 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.005714 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008589 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.005735 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.007068 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009274 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.006480 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.013880 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.007068 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011328 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.006480 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.013880 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.005714 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.005735 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008112 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011328 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.007068 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009274 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006531 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.007068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.005045 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 1.811805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3075674744 35.5807209253 2 1.3478949065 36.6780861764 3 1.6224656000 44.1495348101 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.582586420735993 @@ 4 2 -196.542258988561940 @@ 4 3 -196.267688295058207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.5807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5422 % Double Excitation Contribution (+/-): 0.1117 % / 0.3460 % ||T1||/||T2|| : 14.7460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.694423 | | 7 6 | 1 1 | 10 | | 0.694423 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005290 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002883 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.002960 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003013 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006100 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002749 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002858 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004955 | | 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002719 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005210 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002844 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004598 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002734 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003065 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003499 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005290 | | 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002719 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005210 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002844 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004598 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002858 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004955 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005461 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004797 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003890 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005791 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002883 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.002960 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003013 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006100 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002749 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002734 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003499 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003065 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005791 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005461 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004797 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003890 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003624 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003624 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004047 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003813 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004047 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005047 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005110 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.002758 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005110 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.002758 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005047 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002735 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004356 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003044 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006356 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002805 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007413 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003086 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003654 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002938 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007884 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006171 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003835 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002735 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004356 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003044 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006356 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008681 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005326 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012361 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002805 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003086 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007302 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008681 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005326 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007884 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006171 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007302 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012361 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007413 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003654 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002938 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003835 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003841 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003186 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003813 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003841 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002763 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003186 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003813 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002763 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004107 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003396 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004107 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005607 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006593 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.008339 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008239 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.004053 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004634 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006465 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006593 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003304 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005454 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003964 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007083 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005607 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.009199 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007193 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.004053 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007083 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.009199 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003304 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005454 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003964 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004634 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007193 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006465 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.008339 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.008239 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003785 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003946 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003354 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003946 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005271 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003704 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.003524 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006009 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003691 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003534 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005238 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.003524 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006009 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005271 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003354 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005238 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003704 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003785 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003691 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199542 Printed all double excitations greater than 0.002706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4329 % Double Excitation Contribution (+/-): 0.1273 % / 0.4398 % ||T1||/||T2|| : 13.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.699039 | | 7 6 | 1 1 | 10 | | 0.699039 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.016036 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.016036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.1495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2838 % Double Excitation Contribution (+/-): 0.3136 % / 99.4026 % ||T1||/||T2|| : 0.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.012610 | | 3 2 | 1 1 | 4 | | -0.012610 | | 6 7 | 1 1 | 12 | | -0.035138 | | 7 6 | 1 1 | 10 | | 0.035138 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.952825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.010655 Printed all double excitations greater than 0.199716 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= 1.622466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.307520 35.579437 2 1.347845 36.676715 3 1.632041 44.410085 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= 1.632041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.307525 35.579559 2 1.347849 36.676847 3 1.631581 44.397589 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= 1.631581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.307525 35.579553 2 1.347849 36.676840 3 1.631603 44.398189 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.258550413474609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.5796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5432 % Double Excitation Contribution (+/-): 0.1115 % / 0.3453 % ||T1||/||T2|| : 14.7624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.694434 | | 7 6 | 1 1 | 10 | | 0.694434 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005287 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002881 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.002956 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003012 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006088 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002747 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002857 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004953 | | 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002716 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005202 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002842 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004596 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002732 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003064 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003498 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005287 | | 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002716 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005202 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002842 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004596 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002857 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004953 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005450 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004792 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003888 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005789 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002881 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.002956 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003012 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006088 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002747 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002732 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003498 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003064 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005789 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005450 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004792 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003888 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003621 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003621 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004046 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003811 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004046 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005042 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005100 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.002745 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005100 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.002745 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005042 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002734 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004353 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003040 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006349 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002804 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007403 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003085 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003648 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002939 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007876 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006168 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003834 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002734 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004353 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003040 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006349 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008660 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005319 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012344 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002804 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003085 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007292 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008660 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005319 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007876 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006168 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007292 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012344 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007403 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003648 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002939 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003834 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003839 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003184 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003811 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003839 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002762 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003184 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003811 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002762 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004104 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003393 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004104 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005603 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006586 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.008330 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008231 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.004047 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004626 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006454 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006586 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003301 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005449 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003963 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007075 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005603 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.009187 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007188 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.004047 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007075 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.009187 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003301 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005449 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003963 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004626 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007188 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006454 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.008330 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.008231 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003775 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003942 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003339 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003942 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005256 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003700 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.003519 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006000 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003674 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003531 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005233 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.003519 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006000 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005256 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003339 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005233 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003700 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003775 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003674 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.002703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4350 % Double Excitation Contribution (+/-): 0.1269 % / 0.4380 % ||T1||/||T2|| : 13.2666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.699051 | | 7 6 | 1 1 | 10 | | 0.699051 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.016017 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.016017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.3982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2877 % Double Excitation Contribution (+/-): 0.3178 % / 99.3945 % ||T1||/||T2|| : 0.0537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.012941 | | 3 2 | 1 1 | 4 | | -0.012941 | | 6 7 | 1 1 | 12 | | -0.035283 | | 7 6 | 1 1 | 10 | | 0.035283 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.951867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.010727 Printed all double excitations greater than 0.199712 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.347849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.307455 35.577652 2 1.347776 36.674845 Converged root to diff. 0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.542378091117655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5447 % Double Excitation Contribution (+/-): 0.1111 % / 0.3442 % ||T1||/||T2|| : 14.7868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.694445 | | 7 6 | 1 1 | 10 | | 0.694445 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005285 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002879 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.002957 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003010 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006075 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002747 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002857 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004951 | | 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002710 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005194 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002842 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004594 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002729 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003063 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003497 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005285 | | 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002710 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005194 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002842 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004594 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002857 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004951 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005427 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004784 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003887 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005788 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002879 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.002957 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003010 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006075 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002747 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002729 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003497 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003063 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005788 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005427 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004784 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003887 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003618 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003618 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004045 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003810 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004045 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005040 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005082 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.002725 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005082 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.002725 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005040 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002732 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004348 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003033 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006338 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002802 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007383 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003083 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003640 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002939 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007864 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006167 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003832 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002732 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004348 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003033 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006338 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008625 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005311 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012307 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002802 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003083 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007270 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008625 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005311 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007864 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006167 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007270 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012307 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007383 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003640 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002939 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003832 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003837 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003183 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003809 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003837 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002761 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003183 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003809 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002761 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004099 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003391 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004099 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005601 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006578 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.008321 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008225 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.004043 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004619 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006436 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006578 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003300 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005448 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003963 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007067 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005601 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.009164 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007186 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.004043 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007067 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.009164 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003300 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005448 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003963 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004619 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007186 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006436 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.008321 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.008225 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003760 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003941 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003315 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003941 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005228 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003701 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.003506 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005988 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003617 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003532 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005231 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.003506 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005988 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005228 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003315 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005231 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003701 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003760 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003617 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.002699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4381 % Double Excitation Contribution (+/-): 0.1265 % / 0.4354 % ||T1||/||T2|| : 13.3028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.699068 | | 7 6 | 1 1 | 10 | | 0.699068 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.015968 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.015968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.014992 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.307455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.307438 35.577204 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.582715668527584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5447 % Double Excitation Contribution (+/-): 0.1111 % / 0.3442 % ||T1||/||T2|| : 14.7868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.694445 | | 7 6 | 1 1 | 10 | | 0.694445 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005285 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002879 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.002957 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003010 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006075 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002747 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002857 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004951 | | 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002710 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005194 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002842 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004594 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002729 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003063 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003497 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005285 | | 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002710 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005194 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002842 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004594 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002857 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004951 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005427 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004784 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003887 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005788 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002879 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.002957 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003010 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006075 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002747 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002729 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003497 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003063 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005788 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005427 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004784 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003887 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003618 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003618 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004045 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003810 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004045 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005040 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005082 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.002725 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005082 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.002725 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005040 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002732 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004348 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003033 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006338 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002802 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007383 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003083 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003640 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002939 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007864 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006167 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003832 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002732 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004348 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003033 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006338 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008625 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005311 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012307 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002802 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003083 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007270 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008625 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005311 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007864 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006167 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007270 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012307 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007383 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003640 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002939 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003832 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003837 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003183 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003809 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003837 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002761 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003183 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003809 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002761 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004099 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003391 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004099 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005601 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006578 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.008321 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008225 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.004043 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004619 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006436 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006578 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003300 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005448 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003963 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007067 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005601 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.009164 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007186 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.004043 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007067 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.009164 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003300 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005448 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003963 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004619 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007186 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006436 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.008321 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.008225 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003760 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003941 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003315 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003941 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005228 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003701 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.003506 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005988 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003617 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003532 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005231 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.003506 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005988 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005228 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003315 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005231 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003701 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003760 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003617 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.002699 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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= 1.413292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0599169417 28.8418071307 2 1.1498783302 31.2897810379 3 1.4196801944 38.6314632264 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.830236953416261 @@ 5 2 -196.740275564891135 @@ 5 3 -196.470473700647574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2812 % Double Excitation Contribution : 1.7188 % ||T1||/||T2|| : 7.5618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.699905 | | 3 7 | 1 1 | 35 | | -0.699905 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.038951 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.038951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0986 % Double Excitation Contribution : 1.9014 % ||T1||/||T2|| : 7.1828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.693310 | | 3 7 | 1 1 | 35 | | 0.693310 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.039429 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.039429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9860 % Double Excitation Contribution : 3.0140 % ||T1||/||T2|| : 5.6726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.972828 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.058203 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.047237 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.047237 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.044859 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.052872 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | -0.034858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196963 Printed all double excitations greater than 0.034722 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= 1.419680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.059919 28.841873 2 1.149880 31.289825 3 1.419693 38.631816 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.470460737969546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2812 % Double Excitation Contribution : 1.7188 % ||T1||/||T2|| : 7.5618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.699905 | | 3 7 | 1 1 | 35 | | -0.699905 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.038951 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.038951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0986 % Double Excitation Contribution : 1.9014 % ||T1||/||T2|| : 7.1828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.693310 | | 3 7 | 1 1 | 35 | | 0.693310 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.039429 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.039429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9860 % Double Excitation Contribution : 3.0140 % ||T1||/||T2|| : 5.6726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.972828 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.058203 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.047237 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.047237 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.044859 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.052872 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | -0.034858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196963 Printed all double excitations greater than 0.034722 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= 1.149880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.059848 28.839942 2 1.149844 31.288851 Converged root to diff. 0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -196.740309736656002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2865 % Double Excitation Contribution : 1.7135 % ||T1||/||T2|| : 7.5737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.699926 | | 3 7 | 1 1 | 35 | | -0.699926 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.038883 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.038883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1044 % Double Excitation Contribution : 1.8956 % ||T1||/||T2|| : 7.1941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.693323 | | 3 7 | 1 1 | 35 | | 0.693323 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.039349 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.039349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198095 Printed all double excitations greater than 0.027536 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.059848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.059830 28.839430 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -196.830324323499951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2881 % Double Excitation Contribution : 1.7119 % ||T1||/||T2|| : 7.5772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.699933 | | 3 7 | 1 1 | 35 | | -0.699933 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.038867 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.038867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026168 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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= 1.357677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9760671243 26.5601375353 2 1.0245265552 27.8787857267 3 1.3636745586 37.1074723505 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.914086770750572 @@ 5 2 -196.865627339900499 @@ 5 3 -196.526479336528780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5681 % Double Excitation Contribution (+/-): 0.1214 % / 0.3106 % ||T1||/||T2|| : 15.1826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.697190 | | 3 7 | 1 1 | 35 | | 0.697190 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016121 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199568 Printed all double excitations greater than 0.013145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4969 % Double Excitation Contribution (+/-): 0.1248 % / 0.3783 % ||T1||/||T2|| : 14.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.702796 | | 3 7 | 1 1 | 35 | | 0.702796 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.016823 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1392 % Double Excitation Contribution (+/-): 0.2650 % / 0.5957 % ||T1||/||T2|| : 10.7319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.970917 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | 0.020721 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.021908 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.023864 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.021908 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.023864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018556 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= 1.363675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.976071 26.560236 2 1.024530 27.878875 3 1.363688 37.107837 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.526465951213169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5681 % Double Excitation Contribution (+/-): 0.1214 % / 0.3106 % ||T1||/||T2|| : 15.1826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.697190 | | 3 7 | 1 1 | 35 | | 0.697190 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016121 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199568 Printed all double excitations greater than 0.013145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4969 % Double Excitation Contribution (+/-): 0.1248 % / 0.3783 % ||T1||/||T2|| : 14.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.702796 | | 3 7 | 1 1 | 35 | | 0.702796 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.016823 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1392 % Double Excitation Contribution (+/-): 0.2650 % / 0.5957 % ||T1||/||T2|| : 10.7319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.970917 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | 0.020721 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.021908 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.023864 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.021908 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.023864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018556 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= 1.024530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975949 26.556916 2 1.024436 27.876318 Converged root to diff. 0.000094 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -196.865718026197982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5697 % Double Excitation Contribution (+/-): 0.1210 % / 0.3093 % ||T1||/||T2|| : 15.2122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.697200 | | 3 7 | 1 1 | 35 | | 0.697200 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016065 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199569 Printed all double excitations greater than 0.013119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4988 % Double Excitation Contribution (+/-): 0.1243 % / 0.3769 % ||T1||/||T2|| : 14.0898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.702806 | | 3 7 | 1 1 | 35 | | 0.702806 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.016763 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014159 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.975949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975924 26.556232 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -196.914230291237544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5697 % Double Excitation Contribution (+/-): 0.1210 % / 0.3093 % ||T1||/||T2|| : 15.2122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.697200 | | 3 7 | 1 1 | 35 | | 0.697200 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016065 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199569 Printed all double excitations greater than 0.013119 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.572774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0289417468 27.9989292021 2 1.3307503951 36.2115602889 3 1.5774447155 42.9244542232 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.861212148285233 @@ 6 2 -196.559403499985507 @@ 6 3 -196.312709179603758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4952 % Double Excitation Contribution : 2.5048 % ||T1||/||T2|| : 6.2388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.980686 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.034038 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.037064 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.031949 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.059653 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.042517 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.034533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6876 % Double Excitation Contribution : 2.3124 % ||T1||/||T2|| : 6.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.975747 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.030430 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.034303 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6543 % Double Excitation Contribution : 7.3457 % ||T1||/||T2|| : 3.5515 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 | 7 | | 0.949461 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.153274 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.093289 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.063040 | | 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.074390 | | 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | 0.056252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054206 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.577445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028946 27.999053 2 1.330753 36.211630 3 1.577451 42.924618 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.312703158477717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4952 % Double Excitation Contribution : 2.5048 % ||T1||/||T2|| : 6.2388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.980686 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.034038 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.037064 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.031949 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.059653 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.042517 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.034533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6876 % Double Excitation Contribution : 2.3124 % ||T1||/||T2|| : 6.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.975747 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.030430 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.034303 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6543 % Double Excitation Contribution : 7.3457 % ||T1||/||T2|| : 3.5515 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 | 7 | | 0.949460 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.153274 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.093289 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.063040 | | 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.074390 | | 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | 0.056252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054206 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= 1.330753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028745 27.993575 2 1.330661 36.209118 Converged root to diff. 0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.559493268327657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5079 % Double Excitation Contribution : 2.4921 % ||T1||/||T2|| : 6.2551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.980754 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.033916 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.036971 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.031698 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.059500 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.042367 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.034458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6972 % Double Excitation Contribution : 2.3028 % ||T1||/||T2|| : 6.5135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.975799 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.030390 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.034232 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197684 Printed all double excitations greater than 0.030350 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028531 27.987753 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028531 27.987749 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -196.861623013643737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5219 % Double Excitation Contribution : 2.4781 % ||T1||/||T2|| : 6.2733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.980830 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.033782 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.036869 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.059331 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.042203 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.034373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197506 Printed all double excitations greater than 0.031484 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.549094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0211429359 27.7867127612 2 1.2753127274 34.7030246140 3 1.5542390327 42.2929954722 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.869010959227126 @@ 6 2 -196.614841167664849 @@ 6 3 -196.335914862423948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3588 % Double Excitation Contribution (+/-): 0.1356 % / 0.5056 % ||T1||/||T2|| : 12.4479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.990837 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.025626 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.021825 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018226 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.017028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3079 % Double Excitation Contribution (+/-): 0.1838 % / 0.5083 % ||T1||/||T2|| : 11.9787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.968665 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.020638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8986 % Double Excitation Contribution (+/-): 0.3893 % / 1.7121 % ||T1||/||T2|| : 6.8254 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 | 7 | | 0.958509 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.071132 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.048422 | | 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.035891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028993 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.554239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.021150 27.786898 2 1.275317 34.703141 3 1.554254 42.293396 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.335900148362697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3588 % Double Excitation Contribution (+/-): 0.1356 % / 0.5056 % ||T1||/||T2|| : 12.4479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.990837 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.025626 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.021825 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018226 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.017028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3079 % Double Excitation Contribution (+/-): 0.1838 % / 0.5083 % ||T1||/||T2|| : 11.9787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.968665 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.020638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8986 % Double Excitation Contribution (+/-): 0.3893 % / 1.7121 % ||T1||/||T2|| : 6.8254 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 | 7 | | 0.958509 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.071132 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.048422 | | 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.035891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028993 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= 1.275317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020904 27.780219 2 1.275203 34.700042 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= 1.275203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020904 27.780216 2 1.275203 34.700039 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.614950874878247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3621 % Double Excitation Contribution (+/-): 0.1350 % / 0.5029 % ||T1||/||T2|| : 12.4806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.990855 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.025535 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.021744 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018184 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.016955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3117 % Double Excitation Contribution (+/-): 0.1829 % / 0.5054 % ||T1||/||T2|| : 12.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.968677 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.020572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016592 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.020904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020711 27.774967 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.020711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020711 27.774962 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -196.869442809194823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3649 % Double Excitation Contribution (+/-): 0.1345 % / 0.5006 % ||T1||/||T2|| : 12.5084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.990871 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.025462 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.021680 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018150 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.016894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015938 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.572774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0289417468 27.9989292021 2 1.3307503951 36.2115602889 3 1.5774447155 42.9244542232 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.861212148285233 @@ 7 2 -196.559403499985507 @@ 7 3 -196.312709179603758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4952 % Double Excitation Contribution : 2.5048 % ||T1||/||T2|| : 6.2388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.980686 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.031949 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.034038 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.037064 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.034533 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.042517 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.059653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6876 % Double Excitation Contribution : 2.3124 % ||T1||/||T2|| : 6.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.975747 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.030430 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.034303 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6543 % Double Excitation Contribution : 7.3457 % ||T1||/||T2|| : 3.5515 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 | 8 | | 0.949461 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.153274 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.093289 | | 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | 0.056252 | | 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.074390 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.063040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054206 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.577445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028946 27.999053 2 1.330753 36.211630 3 1.577451 42.924618 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.312703158477746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4952 % Double Excitation Contribution : 2.5048 % ||T1||/||T2|| : 6.2388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.980686 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.031949 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.034038 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.037064 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.034533 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.042517 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.059653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6876 % Double Excitation Contribution : 2.3124 % ||T1||/||T2|| : 6.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.975747 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.030430 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.034303 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6543 % Double Excitation Contribution : 7.3457 % ||T1||/||T2|| : 3.5515 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 | 8 | | 0.949460 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.153274 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.093289 | | 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | 0.056252 | | 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.074390 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.063040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054206 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= 1.330753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028745 27.993575 2 1.330661 36.209118 Converged root to diff. 0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.559493268327657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5079 % Double Excitation Contribution : 2.4921 % ||T1||/||T2|| : 6.2551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.980754 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.031698 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.033916 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.036971 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.034458 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.042367 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.059500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6972 % Double Excitation Contribution : 2.3028 % ||T1||/||T2|| : 6.5135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.975799 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.030390 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.034232 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197684 Printed all double excitations greater than 0.030350 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028531 27.987753 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028531 27.987749 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -196.861623013643737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5219 % Double Excitation Contribution : 2.4781 % ||T1||/||T2|| : 6.2733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.980830 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.033782 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.036869 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.034373 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.042203 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.059331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197506 Printed all double excitations greater than 0.031484 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.549094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0211429359 27.7867127612 2 1.2753127274 34.7030246140 3 1.5542390327 42.2929954722 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.869010959227126 @@ 7 2 -196.614841167664849 @@ 7 3 -196.335914862423977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3588 % Double Excitation Contribution (+/-): 0.1356 % / 0.5056 % ||T1||/||T2|| : 12.4479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.990837 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018226 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.017028 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.021825 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.025626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3079 % Double Excitation Contribution (+/-): 0.1838 % / 0.5083 % ||T1||/||T2|| : 11.9787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.968665 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.020638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8986 % Double Excitation Contribution (+/-): 0.3893 % / 1.7121 % ||T1||/||T2|| : 6.8254 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 | 8 | | 0.958509 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.071132 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.048422 | | 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.035891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028993 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.554239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.021150 27.786898 2 1.275317 34.703141 3 1.554254 42.293396 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.335900148362697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3588 % Double Excitation Contribution (+/-): 0.1356 % / 0.5056 % ||T1||/||T2|| : 12.4479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.990837 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018226 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.017028 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.021825 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.025626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3079 % Double Excitation Contribution (+/-): 0.1838 % / 0.5083 % ||T1||/||T2|| : 11.9787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.968665 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.020638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8986 % Double Excitation Contribution (+/-): 0.3893 % / 1.7121 % ||T1||/||T2|| : 6.8254 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 | 8 | | 0.958509 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.071132 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.048422 | | 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.035891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028993 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= 1.275317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020904 27.780219 2 1.275203 34.700042 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= 1.275203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020904 27.780216 2 1.275203 34.700039 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.614950874878247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3621 % Double Excitation Contribution (+/-): 0.1350 % / 0.5029 % ||T1||/||T2|| : 12.4806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.990855 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018184 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.016955 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.021744 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.025535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3117 % Double Excitation Contribution (+/-): 0.1829 % / 0.5054 % ||T1||/||T2|| : 12.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.968677 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.020572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016592 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.020904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020711 27.774967 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.020711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020711 27.774962 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -196.869442809194823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3649 % Double Excitation Contribution (+/-): 0.1345 % / 0.5006 % ||T1||/||T2|| : 12.5084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.990871 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018150 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.016894 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.021680 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.025462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015938 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 2.026107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0592382981 28.8233403007 2 1.0601250346 28.8474696261 3 1.8266149432 49.7047210241 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.830915596951399 @@ 8 2 -196.830028860534782 @@ 8 3 -196.063538951860266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3288 % Double Excitation Contribution : 1.6712 % ||T1||/||T2|| : 7.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.699778 | | 3 6 | 1 1 | 10 | | 0.699778 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.027955 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.027955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2666 % Double Excitation Contribution : 1.7334 % ||T1||/||T2|| : 7.5292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.699848 | | 3 6 | 1 1 | 10 | | 0.699848 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.028337 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.028337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0769 % Double Excitation Contribution : 99.9231 % ||T1||/||T2|| : 0.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.018558 | | 3 6 | 1 1 | 10 | | 0.018558 | | 6 3 | 1 1 | 6 | | 0.006165 | | 7 2 | 1 1 | 4 | | -0.006165 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.700876 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.700876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.005545 Printed all double excitations greater than 0.199923 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= 1.826615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.059160 28.821219 2 1.060048 28.845367 3 1.836273 49.967517 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= 1.836273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.059165 28.821347 2 1.060052 28.845491 3 1.835829 49.955461 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= 1.835829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.059165 28.821341 2 1.060052 28.845485 3 1.835850 49.956014 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.054304106145423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3333 % Double Excitation Contribution : 1.6667 % ||T1||/||T2|| : 7.6810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.699797 | | 3 6 | 1 1 | 10 | | 0.699796 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.027901 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.027901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2718 % Double Excitation Contribution : 1.7282 % ||T1||/||T2|| : 7.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.699868 | | 3 6 | 1 1 | 10 | | 0.699868 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.028276 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.028276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.9560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0771 % Double Excitation Contribution : 99.9229 % ||T1||/||T2|| : 0.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.018492 | | 3 6 | 1 1 | 10 | | 0.018492 | | 6 3 | 1 1 | 6 | | 0.006433 | | 7 2 | 1 1 | 4 | | -0.006433 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.700667 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.700667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.005553 Printed all double excitations greater than 0.199923 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= 1.060052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.058936 28.815128 2 1.059828 28.839381 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= 1.059828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.058936 28.815125 2 1.059828 28.839379 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 -196.830326189428490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3478 % Double Excitation Contribution : 1.6522 % ||T1||/||T2|| : 7.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.699855 | | 3 6 | 1 1 | 10 | | 0.699855 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.027716 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.027716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2883 % Double Excitation Contribution : 1.7117 % ||T1||/||T2|| : 7.5776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.699933 | | 3 6 | 1 1 | 10 | | 0.699933 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.028094 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.028094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026167 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.058936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.058936 28.815117 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 -196.831217788701480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3478 % Double Excitation Contribution : 1.6522 % ||T1||/||T2|| : 7.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.699855 | | 3 6 | 1 1 | 10 | | 0.699855 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.027716 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.027716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025707 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 2.003273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0247603707 27.8851481698 2 1.0607268435 28.8638456797 3 1.7965265821 48.8859750693 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.865393524411502 @@ 8 2 -196.829427051619348 @@ 8 3 -196.093627312982733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4924 % Double Excitation Contribution (+/-): 0.1260 % / 0.3816 % ||T1||/||T2|| : 14.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.702771 | | 3 6 | 1 1 | 10 | | 0.702774 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.004453 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004453 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.006008 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006008 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003358 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004107 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003358 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004107 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004293 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004293 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.008932 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008932 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.005911 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.005905 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.005911 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.005904 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008328 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006237 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003840 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003059 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004086 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004480 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006238 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008328 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004086 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003059 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006867 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006867 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003755 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.002891 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003755 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.002891 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007478 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005636 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006030 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004176 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004619 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005287 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.004983 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.007815 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.005570 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004339 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.007815 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.004983 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004340 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010238 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005570 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005636 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006030 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005529 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007478 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005287 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004176 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.003741 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.009028 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005354 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004946 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005809 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002868 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004727 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003110 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005555 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006309 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005647 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004628 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004240 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003866 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003263 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003234 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003413 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003634 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003589 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003790 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004151 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004015 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003097 | | 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002858 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.003220 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.002867 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003753 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005287 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004225 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003436 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003741 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009028 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005354 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005809 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002868 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004727 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004946 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006309 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005647 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.004628 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004240 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003110 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005555 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003866 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003413 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003634 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003263 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003234 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003589 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004151 | | 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | 0.002858 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004015 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003790 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003097 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.002867 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.003221 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.003753 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004225 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003436 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004480 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003840 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007844 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.005613 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003419 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003828 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003106 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008130 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005529 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003841 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004619 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007844 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.006368 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.014049 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003419 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010237 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.009973 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006367 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008130 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009972 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014049 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005613 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003828 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003106 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.002850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4252 % Double Excitation Contribution (+/-): 0.1489 % / 0.4259 % ||T1||/||T2|| : 13.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.703656 | | 3 6 | 1 1 | 10 | | -0.703652 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.004516 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004516 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006071 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006071 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003527 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004340 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003527 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004340 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | -0.004356 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004356 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.009078 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.009078 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006151 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.006210 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.006151 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.006210 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008595 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006392 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.003799 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.003091 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004234 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004662 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006392 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008595 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.004234 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003091 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.007137 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.007137 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.004027 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.004027 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.007589 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.006000 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006117 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004394 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.005480 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005836 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | 0.003445 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.005918 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010034 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.003864 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.005687 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | -0.003445 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.010034 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005919 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.003864 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010809 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005687 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.006000 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006117 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005643 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007589 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005836 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004394 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003723 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.009154 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005492 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004925 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005879 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004925 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004399 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006756 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005875 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004933 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004399 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | -0.003913 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | 0.003247 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.003305 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | -0.003467 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003934 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004051 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003934 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.005883 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005934 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006330 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004866 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.006697 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.005080 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.007869 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.006735 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003723 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009154 | | 7 6 1 5 | 1 2 3 2 | 5 16 | (+) 1347 | -0.003282 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005492 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005880 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004925 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004925 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.006756 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005875 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004933 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.004399 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004399 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003913 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003247 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003305 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003467 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004051 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003934 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003934 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.005934 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.005081 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004866 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.006736 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004662 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003799 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.007925 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | -0.005563 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003445 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003853 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | 0.003118 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.010417 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005643 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | -0.003864 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.005480 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007925 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.006301 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014372 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | -0.003445 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010809 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.009732 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006301 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.010417 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009732 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014371 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005563 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003853 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003118 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.003033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0245 % Double Excitation Contribution (+/-): 95.1896 % / 4.7859 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.010248 | | 3 6 | 1 1 | 10 | | -0.010248 | | 6 3 | 1 1 | 6 | | -0.004144 | | 7 2 | 1 1 | 4 | | 0.004145 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.968219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.003132 Printed all double excitations greater than 0.199975 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= 1.796527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024676 27.882848 2 1.060643 28.861557 3 1.805893 49.140842 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= 1.805893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024682 27.883018 2 1.060649 28.861739 3 1.805491 49.129913 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= 1.805491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024682 27.883011 2 1.060649 28.861732 3 1.805508 49.130382 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.084645514201924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4938 % Double Excitation Contribution (+/-): 0.1256 % / 0.3806 % ||T1||/||T2|| : 14.0198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.702781 | | 3 6 | 1 1 | 10 | | 0.702782 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.004446 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004446 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.006003 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006003 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003355 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004103 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003355 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004103 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004291 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004291 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.008922 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008922 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.005899 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.005895 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.005899 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.005895 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008315 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006226 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003832 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003046 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004072 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004465 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006227 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008315 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004072 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003046 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006857 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006857 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003745 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.002881 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003745 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.002881 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007472 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005630 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006024 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004172 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004613 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005281 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.004970 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.007801 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.005552 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004324 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.007802 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.004970 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004324 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010205 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005552 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005630 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006024 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005524 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007472 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005281 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004172 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.003737 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.009015 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005351 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004943 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005799 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002866 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004724 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003109 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005553 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006294 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005637 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004621 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004238 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003863 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003255 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003232 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003411 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003632 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003580 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003788 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004140 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004013 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003096 | | 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002856 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.003215 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.002855 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003747 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005284 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004222 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003435 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003737 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009015 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005351 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005799 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002866 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004724 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004943 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006294 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005637 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.004621 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004238 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003109 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005553 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003863 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003411 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003632 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003255 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003232 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003580 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004140 | | 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | 0.002856 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004013 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003788 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003096 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.002855 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.003215 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.003747 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004222 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003435 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004465 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003832 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007832 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.005602 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003417 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003824 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003107 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008117 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005524 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003839 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004613 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007832 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.006353 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.014029 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003417 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010205 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.009955 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006353 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008117 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009955 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014029 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005602 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003824 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003107 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.002846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4273 % Double Excitation Contribution (+/-): 0.1483 % / 0.4244 % ||T1||/||T2|| : 13.1765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.703664 | | 3 6 | 1 1 | 10 | | -0.703664 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.004510 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004510 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006067 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006067 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003526 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004337 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003526 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004337 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | -0.004355 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004355 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.009069 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.009069 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006141 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.006201 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.006141 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.006201 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008584 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006382 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.003791 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.003077 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004220 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004647 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006382 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008584 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.004220 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003077 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.007127 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.007127 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.004016 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.004016 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.007585 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005997 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006113 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004391 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.005475 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005831 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | 0.003443 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.005900 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010014 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.003862 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.005656 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | -0.003443 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.010014 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005900 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.003862 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010762 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005656 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.005997 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006113 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005641 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007585 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005831 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004391 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003722 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.009142 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005490 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004923 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005868 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004923 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004398 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006733 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005865 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004926 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004398 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | -0.003911 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | 0.003235 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.003303 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | -0.003446 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003933 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004035 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003933 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.005820 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005867 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006313 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004857 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.006656 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.005038 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.007853 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.006721 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003722 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009142 | | 7 6 1 5 | 1 2 3 2 | 5 16 | (+) 1347 | -0.003277 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005490 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005868 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004923 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004923 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.006733 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005865 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004926 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.004398 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004398 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003911 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003235 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003303 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003446 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004035 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003933 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003933 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.005867 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.005038 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004857 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.006721 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004647 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003791 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.007910 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | -0.005550 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003443 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003848 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | 0.003119 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.010400 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005641 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | -0.003862 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.005475 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007910 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.006287 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014338 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | -0.003443 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010762 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.009710 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006287 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.010400 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009710 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014338 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005550 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003848 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003119 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.003027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.1304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0247 % Double Excitation Contribution (+/-): 95.0851 % / 4.8902 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.010200 | | 3 6 | 1 1 | 10 | | -0.010200 | | 6 3 | 1 1 | 6 | | -0.004350 | | 7 2 | 1 1 | 4 | | 0.004349 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.967381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.003142 Printed all double excitations greater than 0.199975 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= 1.060649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024444 27.876531 2 1.060416 28.855399 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= 1.060416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024444 27.876528 2 1.060416 28.855395 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 -196.829737595091814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4986 % Double Excitation Contribution (+/-): 0.1244 % / 0.3770 % ||T1||/||T2|| : 14.0867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.702806 | | 3 6 | 1 1 | 10 | | 0.702806 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.004430 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004430 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.005994 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005994 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003352 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004095 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003352 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004095 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004289 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004289 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.008897 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008897 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.005869 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.005869 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.005869 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.005869 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008283 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006197 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003808 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003008 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004032 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004426 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006197 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008283 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004032 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003008 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006827 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006827 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003716 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.002849 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003716 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.002849 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007462 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005621 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006015 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004166 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004602 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005272 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.004923 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.007748 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.005471 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004259 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.007748 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.004923 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004259 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010071 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005471 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005621 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006015 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005520 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007462 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005272 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004166 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.003733 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.008980 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005344 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004937 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005769 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002864 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004717 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003109 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005548 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006226 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005601 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004597 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004234 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003857 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003217 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003225 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003405 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003627 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003543 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003782 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004098 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004006 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003092 | | 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002851 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.003188 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003723 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005278 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004215 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003430 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003733 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.008980 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005344 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005769 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002864 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004717 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004937 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006226 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005601 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.004597 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004234 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003109 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005548 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003857 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003405 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003627 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003217 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003225 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003543 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004098 | | 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | 0.002851 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004006 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003782 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003092 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.003188 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.003723 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004215 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003430 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004426 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003808 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007789 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.005565 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003411 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003807 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003110 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008075 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005520 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003833 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004602 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007789 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.006307 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013933 | | 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.002839 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003411 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010071 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.009882 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006307 | | 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.002839 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008075 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009882 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013933 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005565 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003807 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003110 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.002832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4336 % Double Excitation Contribution (+/-): 0.1464 % / 0.4199 % ||T1||/||T2|| : 13.2500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.703692 | | 3 6 | 1 1 | 10 | | -0.703692 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.004492 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004492 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006055 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006055 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003520 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004326 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003520 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004326 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | -0.004351 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004351 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.009041 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.009041 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006109 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.006173 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.006109 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.006173 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008552 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006352 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.003770 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.003036 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004180 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004606 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006352 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008552 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.004180 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003036 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.007096 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.007096 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003987 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003987 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.007570 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005983 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006099 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004382 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.005459 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005817 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | 0.003437 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.005846 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009953 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.003856 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.005566 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | -0.003437 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.009953 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005846 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.003856 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010626 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005566 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.005983 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006099 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005632 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007570 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005817 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004382 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003715 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.009105 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005482 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004916 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005837 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004916 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004394 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006663 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005833 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004907 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004394 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | -0.003903 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | 0.003199 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.003299 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | -0.003386 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003929 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003992 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003929 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.005649 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005681 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006266 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004830 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.006498 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.004904 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.007807 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.006676 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003715 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009105 | | 7 6 1 5 | 1 2 3 2 | 5 16 | (+) 1347 | -0.003263 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005482 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005837 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004916 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004916 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.006663 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005833 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004907 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.004394 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004394 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003903 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003199 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003299 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003386 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003992 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003929 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003929 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.005681 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004904 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004830 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.006676 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004606 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003770 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.007868 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | -0.005516 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003437 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003835 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | 0.003122 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.010354 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005632 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | -0.003856 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.005459 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007868 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.006248 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014238 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | -0.003437 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010626 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.009642 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006248 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.010354 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009642 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014238 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005516 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003835 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003122 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.003010 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.024444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024437 27.876355 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -196.865716654727663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4988 % Double Excitation Contribution (+/-): 0.1243 % / 0.3769 % ||T1||/||T2|| : 14.0896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.702807 | | 3 6 | 1 1 | 10 | | 0.702807 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.004428 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004428 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.005992 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005992 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003351 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004094 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003351 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004094 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004288 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004288 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.008895 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008895 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.005868 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.005868 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.005868 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.005868 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008282 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006197 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003809 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003008 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004032 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004425 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006197 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008282 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004032 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003008 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006826 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006826 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003715 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.002848 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003715 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.002848 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007459 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005619 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006012 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004164 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004600 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005270 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.004922 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.007746 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.005466 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004255 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.007746 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.004922 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004255 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010067 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005466 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005619 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006012 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005517 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007459 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005270 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004164 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.003731 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.008979 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005344 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004937 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005768 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002863 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004716 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003109 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005548 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006224 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005601 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004597 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004234 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003856 | | 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003215 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003225 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003405 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003626 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003542 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003782 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004097 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004005 | | 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003092 | | 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002850 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.003186 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003722 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005277 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004214 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003430 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003731 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.008979 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005344 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005768 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002863 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004716 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004937 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006224 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005601 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.004597 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004234 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003109 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005548 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003856 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003405 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003626 | | 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003215 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003225 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003542 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004097 | | 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | 0.002850 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004005 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003782 | | 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003092 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.003186 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.003722 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004214 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003430 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004425 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003809 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007790 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.005566 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003411 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003807 | | 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003111 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008077 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005517 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003833 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004600 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007790 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.006310 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013928 | | 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.002838 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003411 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010067 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.009880 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006310 | | 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.002838 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008077 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009880 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013928 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005566 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003807 | | 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003111 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.002832 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.5350174189 Total MP2 energy: -197.8786165393 Total CC2 energy: -197.8795469821 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3619879 | 37.06158 | 298921.796 | 98.86 | | ^1Ag | 2 | 1.4948842 | 40.67787 | 328089.162 | 98.09 | | ^1Ag | 3 | 1.6391787 | 44.60432 | 359758.130 | 97.22 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2426820 | 33.81510 | 272737.177 | 99.71 | | ^3Ag | 2 | 1.3090474 | 35.62099 | 287302.693 | 99.61 | | ^3Ag | 3 | 1.5265301 | 41.53900 | 335034.635 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7859167 | 21.38588 | 172488.770 | 97.91 | | ^1B3u | 2 | 1.5786898 | 42.95833 | 346482.359 | 98.41 | | ^1B3u | 3 | 1.7134162 | 46.62443 | 376051.381 | 98.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7448568 | 20.26859 | 163477.181 | 99.32 | | ^3B3u | 2 | 1.5156914 | 41.24406 | 332655.810 | 99.47 | | ^3B3u | 3 | 1.6774142 | 45.64476 | 368149.865 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7859167 | 21.38588 | 172488.770 | 97.91 | | ^1B2u | 2 | 1.5786898 | 42.95833 | 346482.359 | 98.41 | | ^1B2u | 3 | 1.7134162 | 46.62443 | 376051.381 | 98.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7448568 | 20.26859 | 163477.181 | 99.32 | | ^3B2u | 2 | 1.5156914 | 41.24406 | 332655.810 | 99.47 | | ^3B2u | 3 | 1.6774142 | 45.64476 | 368149.865 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3496012 | 36.72452 | 296203.215 | 98.77 | | ^1B1g | 2 | 1.3619878 | 37.06157 | 298921.772 | 98.69 | | ^1B1g | 3 | 1.8439503 | 50.17644 | 404700.300 | 97.34 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3090471 | 35.62098 | 287302.636 | 99.61 | | ^3B1g | 2 | 1.3503722 | 36.74550 | 296372.436 | 99.55 | | ^3B1g | 3 | 1.8177516 | 49.46354 | 398950.366 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.0610234 | 28.87192 | 232867.723 | 98.71 | | ^1B1u | 2 | 1.1514814 | 31.33340 | 252720.944 | 98.53 | | ^1B1u | 3 | 1.4109893 | 38.39497 | 309676.346 | 97.62 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.9772428 | 26.59213 | 214480.004 | 99.63 | | ^3B1u | 2 | 1.0253564 | 27.90137 | 225039.710 | 99.58 | | ^3B1u | 3 | 1.3570842 | 36.92814 | 297845.556 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.0309119 | 28.05254 | 226259.017 | 98.35 | | ^1B2g | 2 | 1.3319633 | 36.24457 | 292332.162 | 98.37 | | ^1B2g | 3 | 1.5750543 | 42.85941 | 345684.448 | 96.44 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.0215916 | 27.79892 | 224213.432 | 99.50 | | ^3B2g | 2 | 1.2764166 | 34.73306 | 280141.067 | 99.49 | | ^3B2g | 3 | 1.5506343 | 42.19491 | 340324.892 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.0309119 | 28.05254 | 226259.017 | 98.35 | | ^1B3g | 2 | 1.3319633 | 36.24457 | 292332.162 | 98.37 | | ^1B3g | 3 | 1.5750543 | 42.85941 | 345684.448 | 96.44 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.0215916 | 27.79892 | 224213.432 | 99.50 | | ^3B3g | 2 | 1.2764166 | 34.73306 | 280141.067 | 99.49 | | ^3B3g | 3 | 1.5506343 | 42.19491 | 340324.892 | 98.79 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0603640 | 28.85397 | 232722.997 | 98.74 | | ^1Au | 2 | 1.0610234 | 28.87191 | 232867.710 | 98.71 | | ^1Au | 3 | 2.1433950 | 58.32475 | 470420.833 | 97.37 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0253564 | 27.90137 | 225039.710 | 99.58 | | ^3Au | 2 | 1.0620171 | 28.89896 | 233085.807 | 99.54 | | ^3Au | 3 | 2.1163909 | 57.58993 | 464494.112 | 99.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.5175590515 2 ^1Ag -196.3846627520 3 ^1Ag -196.2403683158 1 ^3Ag -196.6368649552 2 ^3Ag -196.5704995831 3 ^3Ag -196.3530168487 1 ^1B3u -197.0936303108 2 ^1B3u -196.3008571819 3 ^1B3u -196.1661308005 1 ^3B3u -197.1346901336 2 ^3B3u -196.3638555732 3 ^3B3u -196.2021327596 1 ^1B2u -197.0936303108 2 ^1B2u -196.3008571819 3 ^1B2u -196.1661308005 1 ^3B2u -197.1346901336 2 ^3B2u -196.3638555732 3 ^3B2u -196.2021327596 1 ^1B1g -196.5299458169 2 ^1B1g -196.5175591618 3 ^1B1g -196.0355967229 1 ^3B1g -196.5704998429 2 ^3B1g -196.5291747925 3 ^3B1g -196.0617953490 1 ^1B1u -196.8185235559 2 ^1B1u -196.7280656243 3 ^1B1u -196.4685577191 1 ^3B1u -196.9023041720 2 ^3B1u -196.8541906083 3 ^3B1u -196.5224627616 1 ^1B2g -196.8486350367 2 ^1B2g -196.5475836368 3 ^1B2g -196.3044927300 1 ^3B2g -196.8579554089 2 ^3B2g -196.6031303490 3 ^3B2g -196.3289126634 1 ^1B3g -196.8486350367 2 ^1B3g -196.5475836368 3 ^1B3g -196.3044927300 1 ^3B3g -196.8579554089 2 ^3B3g -196.6031303490 3 ^3B3g -196.3289126634 1 ^1Au -196.8191829789 2 ^1Au -196.8185236164 3 ^1Au -195.7361519351 1 ^3Au -196.8541906091 2 ^3Au -196.8175298942 3 ^3Au -195.7631560650 Total SCF energy: -197.5350174189 Total RSTAR energy: -197.8795469821 Total CCSD energy: -197.8866857565 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3591101 | 36.98327 | 298290.187 | 98.56 | | ^1Ag | 2 | 1.4898720 | 40.54148 | 326989.112 | 97.28 | | ^1Ag | 3 | 1.6313718 | 44.39189 | 358044.725 | 95.26 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2397565 | 33.73549 | 272095.109 | 99.68 | | ^3Ag | 2 | 1.3066215 | 35.55498 | 286770.261 | 99.57 | | ^3Ag | 3 | 1.5202075 | 41.36695 | 333646.970 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7875946 | 21.43154 | 172857.035 | 97.62 | | ^1B3u | 2 | 1.5752165 | 42.86382 | 345720.049 | 97.78 | | ^1B3u | 3 | 1.7074067 | 46.46090 | 374732.455 | 97.83 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7465274 | 20.31404 | 163843.822 | 99.31 | | ^3B3u | 2 | 1.5101188 | 41.09242 | 331432.767 | 99.31 | | ^3B3u | 3 | 1.6715729 | 45.48581 | 366867.836 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7875946 | 21.43154 | 172857.035 | 97.62 | | ^1B2u | 2 | 1.5752165 | 42.86382 | 345720.049 | 97.78 | | ^1B2u | 3 | 1.7074067 | 46.46090 | 374732.455 | 97.83 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7465274 | 20.31404 | 163843.822 | 99.31 | | ^3B2u | 2 | 1.5101188 | 41.09242 | 331432.767 | 99.31 | | ^3B2u | 3 | 1.6715729 | 45.48581 | 366867.836 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3472311 | 36.66002 | 295683.040 | 98.49 | | ^1B1g | 2 | 1.3591102 | 36.98327 | 298290.200 | 98.33 | | ^1B1g | 3 | 1.8334880 | 49.89175 | 402404.108 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3066207 | 35.55496 | 286770.090 | 99.57 | | ^3B1g | 2 | 1.3467745 | 36.64760 | 295582.831 | 99.48 | | ^3B1g | 3 | 1.8118047 | 49.30172 | 397645.175 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.0588084 | 28.81164 | 232381.591 | 98.38 | | ^1B1u | 2 | 1.1497111 | 31.28523 | 252332.412 | 98.22 | | ^1B1u | 3 | 1.4132922 | 38.45764 | 310181.783 | 97.33 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.9745200 | 26.51804 | 213882.407 | 99.60 | | ^3B1u | 2 | 1.0233515 | 27.84681 | 224599.683 | 99.53 | | ^3B1u | 3 | 1.3576768 | 36.94427 | 297975.615 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.0257337 | 27.91163 | 225122.520 | 97.73 | | ^1B2g | 2 | 1.3289540 | 36.16268 | 291671.682 | 97.89 | | ^1B2g | 3 | 1.5727737 | 42.79735 | 345183.928 | 94.80 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.0176029 | 27.69038 | 223338.025 | 99.41 | | ^3B2g | 2 | 1.2733684 | 34.65012 | 279472.065 | 99.38 | | ^3B2g | 3 | 1.5490945 | 42.15301 | 339986.939 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.0257337 | 27.91163 | 225122.520 | 97.73 | | ^1B3g | 2 | 1.3289540 | 36.16268 | 291671.682 | 97.89 | | ^1B3g | 3 | 1.5727737 | 42.79735 | 345183.928 | 94.80 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.0176029 | 27.69038 | 223338.025 | 99.41 | | ^3B3g | 2 | 1.2733684 | 34.65012 | 279472.065 | 99.38 | | ^3B3g | 3 | 1.5490945 | 42.15301 | 339986.939 | 98.47 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0578904 | 28.78666 | 232180.105 | 98.43 | | ^1Au | 2 | 1.0588084 | 28.81164 | 232381.591 | 98.38 | | ^1Au | 3 | 2.0261068 | 55.13317 | 444679.033 | 0.17 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0233526 | 27.84684 | 224599.925 | 99.53 | | ^3Au | 2 | 1.0592758 | 28.82436 | 232484.173 | 99.47 | | ^3Au | 3 | 2.0032734 | 54.51184 | 439667.690 | 0.15 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.5275756493 2 ^1Ag -196.3968137239 3 ^1Ag -196.2553139386 1 ^3Ag -196.6469292090 2 ^3Ag -196.5800642966 3 ^3Ag -196.3664782919 1 ^1B3u -197.0990911448 2 ^1B3u -196.3114692957 3 ^1B3u -196.1792790436 1 ^3B3u -197.1401583665 2 ^3B3u -196.3765669416 3 ^3B3u -196.2151128880 1 ^1B2u -197.0990911448 2 ^1B2u -196.3114692957 3 ^1B2u -196.1792790436 1 ^3B2u -197.1401583665 2 ^3B2u -196.3765669416 3 ^3B2u -196.2151128880 1 ^1B1g -196.5394546869 2 ^1B1g -196.5275755912 3 ^1B1g -196.0531977167 1 ^3B1g -196.5800650736 2 ^3B1g -196.5399112689 3 ^3B1g -196.0748810105 1 ^1B1u -196.8278773105 2 ^1B1u -196.7369746808 3 ^1B1u -196.4733935504 1 ^3B1u -196.9121657947 2 ^3B1u -196.8633342946 3 ^3B1u -196.5290089462 1 ^1B2g -196.8609520739 2 ^1B2g -196.5577317790 3 ^1B2g -196.3139120442 1 ^3B2g -196.8690828293 2 ^3B2g -196.6133173238 3 ^3B2g -196.3375912669 1 ^1B3g -196.8609520739 2 ^1B3g -196.5577317790 3 ^1B3g -196.3139120442 1 ^3B3g -196.8690828293 2 ^3B3g -196.6133173238 3 ^3B3g -196.3375912669 1 ^1Au -196.8287953492 2 ^1Au -196.8278773106 3 ^1Au -195.8605789829 1 ^3Au -196.8633331925 2 ^3Au -196.8274099137 3 ^3Au -195.8834123441 Total SCF energy: -197.5350174189 Total RSTAR energy: -197.8866857565 Total CC3 energy: -197.8901538951 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3598889 | 37.00446 | 298461.109 | 98.45 | | ^1Ag | 2 | 1.4892958 | 40.52580 | 326862.651 | 96.39 | | ^1Ag | 3 | 1.6251362 | 44.22220 | 356676.154 | 87.91 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2411354 | 33.77301 | 272397.730 | 99.67 | | ^3Ag | 2 | 1.3074498 | 35.57752 | 286952.050 | 99.54 | | ^3Ag | 3 | 1.5248119 | 41.49224 | 334657.527 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7927298 | 21.57127 | 173984.069 | 97.36 | | ^1B3u | 2 | 1.5737878 | 42.82495 | 345406.503 | 97.49 | | ^1B3u | 3 | 1.7086076 | 46.49358 | 374996.024 | 97.64 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7518854 | 20.45984 | 165019.768 | 99.24 | | ^3B3u | 2 | 1.5083873 | 41.04531 | 331052.740 | 99.23 | | ^3B3u | 3 | 1.6728777 | 45.52132 | 367154.218 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7927298 | 21.57127 | 173984.069 | 97.36 | | ^1B2u | 2 | 1.5737878 | 42.82495 | 345406.503 | 97.49 | | ^1B2u | 3 | 1.7086076 | 46.49358 | 374996.024 | 97.64 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7518854 | 20.45984 | 165019.768 | 99.24 | | ^3B2u | 2 | 1.5083873 | 41.04531 | 331052.740 | 99.23 | | ^3B2u | 3 | 1.6728777 | 45.52132 | 367154.218 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3480589 | 36.68255 | 295864.730 | 98.41 | | ^1B1g | 2 | 1.3598888 | 37.00446 | 298461.087 | 98.20 | | ^1B1g | 3 | 1.6822307 | 45.77583 | 369206.967 | 0.06 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3074382 | 35.57720 | 286949.520 | 99.54 | | ^3B1g | 2 | 1.3477758 | 36.67485 | 295802.595 | 99.44 | | ^3B1g | 3 | 1.6316035 | 44.39819 | 358095.569 | 0.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.0598296 | 28.83943 | 232605.702 | 98.29 | | ^1B1u | 2 | 1.1498442 | 31.28885 | 252361.620 | 98.10 | | ^1B1u | 3 | 1.4196932 | 38.63182 | 311586.629 | 96.99 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.9759236 | 26.55623 | 214190.471 | 99.57 | | ^3B1u | 2 | 1.0244359 | 27.87632 | 224837.683 | 99.50 | | ^3B1u | 3 | 1.3636879 | 37.10784 | 299294.906 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.0285309 | 27.98775 | 225736.434 | 97.52 | | ^1B2g | 2 | 1.3306606 | 36.20912 | 292046.248 | 97.70 | | ^1B2g | 3 | 1.5774507 | 42.92462 | 346210.416 | 92.65 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.0207111 | 27.77496 | 224020.187 | 99.36 | | ^3B2g | 2 | 1.2752030 | 34.70004 | 279874.710 | 99.31 | | ^3B2g | 3 | 1.5542537 | 42.29340 | 341119.265 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.0285309 | 27.98775 | 225736.434 | 97.52 | | ^1B3g | 2 | 1.3306606 | 36.20912 | 292046.248 | 97.70 | | ^1B3g | 3 | 1.5774507 | 42.92462 | 346210.416 | 92.65 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.0207111 | 27.77496 | 224020.187 | 99.36 | | ^3B3g | 2 | 1.2752030 | 34.70004 | 279874.710 | 99.31 | | ^3B3g | 3 | 1.5542537 | 42.29340 | 341119.265 | 97.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0589361 | 28.81512 | 232409.609 | 98.35 | | ^1Au | 2 | 1.0598277 | 28.83938 | 232605.293 | 98.29 | | ^1Au | 3 | 1.8358498 | 49.95601 | 402922.452 | 0.08 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0244372 | 27.87636 | 224837.984 | 99.50 | | ^3Au | 2 | 1.0604163 | 28.85540 | 232734.474 | 99.43 | | ^3Au | 3 | 1.8055084 | 49.13038 | 396263.283 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.5302650110 2 ^1Ag -196.4008580614 3 ^1Ag -196.2650177446 1 ^3Ag -196.6490185037 2 ^3Ag -196.5827041429 3 ^3Ag -196.3653419929 1 ^1B3u -197.0974241401 2 ^1B3u -196.3163660558 3 ^1B3u -196.1815462775 1 ^3B3u -197.1382685028 2 ^3B3u -196.3817666098 3 ^3B3u -196.2172761745 1 ^1B2u -197.0974241401 2 ^1B2u -196.3163660558 3 ^1B2u -196.1815462775 1 ^3B2u -197.1382685028 2 ^3B2u -196.3817666098 3 ^3B2u -196.2172761745 1 ^1B1g -196.5420949855 2 ^1B1g -196.5302651097 3 ^1B1g -196.2079231598 1 ^3B1g -196.5827156685 2 ^3B1g -196.5423780911 3 ^3B1g -196.2585504135 1 ^1B1u -196.8303243235 2 ^1B1u -196.7403097367 3 ^1B1u -196.4704607380 1 ^3B1u -196.9142302912 2 ^3B1u -196.8657180262 3 ^3B1u -196.5264659512 1 ^1B2g -196.8616230136 2 ^1B2g -196.5594932683 3 ^1B2g -196.3127031585 1 ^3B2g -196.8694428092 2 ^3B2g -196.6149508749 3 ^3B2g -196.3359001484 1 ^1B3g -196.8616230136 2 ^1B3g -196.5594932683 3 ^1B3g -196.3127031585 1 ^3B3g -196.8694428092 2 ^3B3g -196.6149508749 3 ^3B3g -196.3359001484 1 ^1Au -196.8312177887 2 ^1Au -196.8303261894 3 ^1Au -196.0543041061 1 ^3Au -196.8657166547 2 ^3Au -196.8297375951 3 ^3Au -196.0846455142 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1621.862 310.384 Date and time (Linux) : Wed Oct 9 09:46:04 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 27 minutes 2 seconds Total wall time used in DALTON: 5 minutes 10 seconds Date and time (Linux) : Wed Oct 9 09:46:04 2019 Host name : nazare090.cluster