************************************************************************ *************** 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 09:59:56 2019 Host name : nazare089.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.700 ******************************************************************* *********** 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 0.85000000 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 0.8500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000 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: 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.687537 0.000000 1.000000 0.000000 IC 7.687537 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 65740.04 MHz ( 2.192852 cm-1) @ Nuclear repulsion energy : 47.647058823529 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: 0.04 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 -26.425206 -2.147688 -0.704411 Huckel EHT eigenvalues for symmetry : 2 -0.907639 Huckel EHT eigenvalues for symmetry : 3 -0.907639 Huckel EHT eigenvalues for symmetry : 5 -26.417360 -1.310324 -0.365411 Huckel EHT eigenvalues for symmetry : 6 -0.552361 Huckel EHT eigenvalues for symmetry : 7 -0.552361 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:59:56 2019 Host name : nazare089.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -Implicit frozen core calculation -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 -197.575397985 4.41D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.983400 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.116795216 9.17D-01 -5.41D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.974356 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.150157307 2.75D-01 -3.34D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.983783 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.152985602 4.23D-02 -2.83D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.980984 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.153080363 3.58D-03 -9.48D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.981321 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.153080988 4.23D-04 -6.25D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.981292 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.153080999 3.88D-05 -1.11D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.981294 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.153080999 2.44D-06 -6.50D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.981294 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.153080999 3.36D-07 -3.98D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.153080999094 3.36D-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 -26.36518273 -2.36486993 -0.96880516 1.27840924 1.51916051 3.50641630 4.76691391 7.72115670 2 B3u -1.06742589 1.30280301 3.29572916 3 B2u -1.06742589 1.30280301 3.29572916 4 B1g 3.50641630 5 B1u -26.36289644 -1.29186361 0.80690853 1.54323674 2.61037589 4.21999801 5.70546591 8.43496086 6 B2g -0.45133243 1.49986178 5.36941000 7 B3g -0.45133243 1.49986178 5.36941000 8 Au 4.21999801 E(LUMO) : 0.80690853 au (symmetry 5) - E(HOMO) : -0.45133243 au (symmetry 7) ------------------------------------------ gap : 1.25824096 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: -198.153080999094 @ Nuclear repulsion: 47.647058823529 @ Electronic energy: -245.800139822623 @ Final gradient norm: 0.000000335695 Date and time (Linux) : Wed Oct 9 09:59:56 2019 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7077 -0.0021 -0.0184 0.1478 -0.3750 0.0000 0.1879 2 F :s 0.0053 0.6504 0.2086 0.5033 -1.6078 0.0000 0.5941 3 F :s -0.0019 -0.1771 0.2216 -0.3357 1.9823 -0.0000 -0.6457 4 F :pz -0.0026 -0.3294 0.6722 -0.6355 -0.3640 0.0000 -0.4653 5 F :pz 0.0020 0.1173 -0.1079 1.2024 0.3588 0.0000 0.6103 6 F :dxx -0.0007 -0.0055 0.0043 0.0043 -0.0808 -0.3381 0.2835 7 F :dyy -0.0007 -0.0055 0.0043 0.0043 -0.0808 0.3381 0.2835 8 F :dzz -0.0008 0.0211 -0.0228 0.0695 -0.1067 0.0000 -0.3409 Orbital 8 1 F :s 0.4077 2 F :s 2.9492 3 F :s -1.0025 4 F :pz -0.1119 5 F :pz 0.0232 6 F :dxx -0.5623 7 F :dyy -0.5623 8 F :dzz -0.5588 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6872 -0.8986 0.2764 2 F :px -0.0843 1.0302 -0.1547 3 F :dxz -0.0400 0.0659 0.6118 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6872 -0.8986 0.2764 2 F :py -0.0843 1.0302 -0.1547 3 F :dyz -0.0400 0.0659 0.6118 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6762 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7079 0.0012 0.0403 -0.0079 0.6514 -0.0000 -0.0262 2 F :s 0.0049 0.6751 -0.3119 0.1281 2.5452 -0.0000 0.1115 3 F :s -0.0033 0.1283 -2.5315 -0.4160 -6.6773 0.0000 2.0918 4 F :pz -0.0038 0.2575 0.2747 -1.1541 -0.1065 -0.0000 -1.0882 5 F :pz 0.0026 -0.0706 1.8590 1.2310 2.2569 0.0000 -0.6024 6 F :dxx -0.0006 0.0037 0.0053 0.0163 0.1099 -0.3713 -0.2891 7 F :dyy -0.0006 0.0037 0.0053 0.0163 0.1099 0.3713 -0.2891 8 F :dzz 0.0002 -0.0122 0.0056 -0.1132 0.0992 0.0000 0.6658 Orbital 8 1 F :s 0.1846 2 F :s 2.2156 3 F :s 1.5291 4 F :pz 0.4758 5 F :pz -1.0961 6 F :dxx -0.6324 7 F :dyy -0.6324 8 F :dzz -0.7817 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7820 0.9139 -0.1548 2 F :px 0.1205 -1.5926 -0.2478 3 F :dxz 0.0052 0.0099 0.9350 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7820 0.9139 -0.1548 2 F :py 0.1205 -1.5926 -0.2478 3 F :dyz 0.0052 0.0099 0.9350 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7427 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 09:59:56 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3652 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3629 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -198.4970458884763502 Iter. 1: Coupled cluster CC2 energy : -198.4969785177883352 Iter. 2: Coupled cluster CC2 energy : -198.4979074415253990 Iter. 3: Coupled cluster CC2 energy : -198.4979669134341123 Iter. 4: Coupled cluster CC2 energy : -198.4979650130425171 Iter. 5: Coupled cluster CC2 energy : -198.4979651077644007 Iter. 6: Coupled cluster CC2 energy : -198.4979650992289919 CC2 energy converged to within 0.10D-07 is -198.497965099229 Final 2-norm of the CC vector function: 3.73153468D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.1530809991 Total MP2 energy: -198.4970458885 Total CC2 energy: -198.4979650992 +--------------------------------------------+ ! 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: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4277440362 38.8508915231 2 1.5200684382 41.3631662963 3 1.6011965889 43.5707755773 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.070221063009285 @@ 1 2 -196.977896661065301 @@ 1 3 -196.896768510290030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6219 % Double Excitation Contribution : 1.3781 % ||T1||/||T2|| : 8.4596 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 | 21 | | -0.696370 | | 7 7 | 1 1 | 23 | | 0.696370 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | 0.023584 | | 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.023584 | | 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.026416 | | 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.026416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.3632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3246 % Double Excitation Contribution : 2.6754 % ||T1||/||T2|| : 6.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.206425 | | 5 5 | 1 1 | 15 | | 0.719599 | | 6 6 | 1 1 | 21 | | 0.442112 | | 7 7 | 1 1 | 23 | | 0.442112 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.045984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.032714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.5708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0956 % Double Excitation Contribution : 2.9044 % ||T1||/||T2|| : 5.7819 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 | 11 | | -0.238010 | | 3 3 | 1 1 | 13 | | -0.238010 | | 5 5 | 1 1 | 15 | | 0.638483 | | 6 6 | 1 1 | 21 | | -0.447611 | | 7 7 | 1 1 | 23 | | -0.447611 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.041596 | | 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.042147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034084 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2983825221 35.3307856615 2 1.3739741056 37.3877372812 3 1.4982493731 40.7694393344 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.199582577086488 @@ 1 2 -197.123990993658623 @@ 1 3 -196.999715726103688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6814 % Double Excitation Contribution (+/-): 0.1319 % / 0.1867 % ||T1||/||T2|| : 17.6877 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 | 11 | | -0.200039 | | 3 3 | 1 1 | 13 | | -0.200039 | | 5 5 | 1 1 | 15 | | -0.275961 | | 6 6 | 1 1 | 21 | | 0.638105 | | 7 7 | 1 1 | 23 | | 0.638105 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.012335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199681 Printed all double excitations greater than 0.011289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5580 % Double Excitation Contribution (+/-): 0.1373 % / 0.3048 % ||T1||/||T2|| : 15.0077 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 | 21 | | -0.688142 | | 7 7 | 1 1 | 23 | | 0.688142 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199557 Printed all double excitations greater than 0.013297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1937 % Double Excitation Contribution (+/-): 0.2184 % / 0.5879 % ||T1||/||T2|| : 11.0917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.276232 | | 5 5 | 1 1 | 15 | | 0.895695 | | 6 6 | 1 1 | 21 | | 0.212904 | | 7 7 | 1 1 | 23 | | 0.212904 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.022191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017959 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7638523829 20.7854806714 2 1.3179700585 35.8637896394 3 1.7329476584 47.1559045489 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.734112716307777 @@ 2 2 -197.179995040715710 @@ 2 3 -196.765017440813040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0668 % Double Excitation Contribution : 1.9332 % ||T1||/||T2|| : 7.1223 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 | 13 | | 0.977163 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.028966 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.027990 | | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.028131 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.037378 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.035853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7069 % Double Excitation Contribution : 2.2931 % ||T1||/||T2|| : 6.5276 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 | 14 | | 0.970922 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.031443 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.048570 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042279 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.031544 | | 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.030518 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.032311 | | 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.031770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3158 % Double Excitation Contribution : 1.6842 % ||T1||/||T2|| : 7.6403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.980698 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.026645 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.027101 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.046770 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.027387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025956 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7033107180 19.1380581668 2 1.2748869018 34.6914373084 3 1.7003396221 46.2685947443 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.794654381217555 @@ 2 2 -197.223078197456573 @@ 2 3 -196.797625477133607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3728 % Double Excitation Contribution (+/-): 0.1976 % / 0.4295 % ||T1||/||T2|| : 12.5877 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 | 13 | | 0.974163 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.018159 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.017439 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.017922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2395 % Double Excitation Contribution (+/-): 0.2350 % / 0.5255 % ||T1||/||T2|| : 11.4234 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 | 14 | | 0.969343 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.019665 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.018832 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.021483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4954 % Double Excitation Contribution (+/-): 0.1499 % / 0.3547 % ||T1||/||T2|| : 14.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.966613 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.015074 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.020687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014207 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7638523829 20.7854806714 2 1.3179700585 35.8637896394 3 1.7329476584 47.1559045489 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.734112716307777 @@ 3 2 -197.179995040715681 @@ 3 3 -196.765017440813040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0668 % Double Excitation Contribution : 1.9332 % ||T1||/||T2|| : 7.1223 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 | 14 | | 0.977163 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.037378 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.027990 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.028966 | | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.028131 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.035853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7069 % Double Excitation Contribution : 2.2931 % ||T1||/||T2|| : 6.5276 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 | 15 | | 0.970922 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.031544 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.032311 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042279 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.048570 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.031443 | | 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.030518 | | 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.031770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3158 % Double Excitation Contribution : 1.6842 % ||T1||/||T2|| : 7.6403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.980698 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.026645 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.027387 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.046770 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.027101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025956 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7033107180 19.1380581668 2 1.2748869018 34.6914373084 3 1.7003396221 46.2685947443 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.794654381217526 @@ 3 2 -197.223078197456545 @@ 3 3 -196.797625477133607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3728 % Double Excitation Contribution (+/-): 0.1976 % / 0.4295 % ||T1||/||T2|| : 12.5877 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 | 14 | | 0.974163 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.018159 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.017922 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.017439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2395 % Double Excitation Contribution (+/-): 0.2350 % / 0.5255 % ||T1||/||T2|| : 11.4234 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 | 15 | | 0.969343 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.021483 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.019665 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.018832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4954 % Double Excitation Contribution (+/-): 0.1499 % / 0.3547 % ||T1||/||T2|| : 14.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.966613 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.015074 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.020687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014207 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4160075214 38.5315247080 2 1.4277438765 38.8508871779 3 1.7938168083 48.8122383731 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.081957577864472 @@ 4 2 -197.070221222691828 @@ 4 3 -196.704148290921751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5637 % Double Excitation Contribution : 1.4363 % ||T1||/||T2|| : 8.2838 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 | 10 | | 0.693272 | | 7 6 | 1 1 | 8 | | -0.693266 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009966 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004847 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005356 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008996 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008996 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005850 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005850 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009966 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008996 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.008996 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.008934 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010288 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010288 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004848 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005356 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005850 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005850 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010288 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.008934 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010288 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006251 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006251 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006742 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006251 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006251 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.006742 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006742 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.006742 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004880 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004880 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005911 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.018060 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.014720 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.018060 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004880 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.012215 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.010216 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008843 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005490 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005911 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.010186 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005911 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004880 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008843 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005490 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.010186 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005911 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.018060 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.012215 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.014720 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.018060 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010216 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006094 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005919 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005919 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.005545 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.005545 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006094 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005919 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.005546 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005919 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.005546 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005936 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.005936 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.005936 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.005936 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.007945 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013234 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.012974 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.017529 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011276 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022902 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011045 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006938 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014386 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.019414 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013066 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.019413 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014386 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.012975 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013066 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011046 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006938 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014386 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.017528 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011276 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.007946 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022902 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013235 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014386 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008804 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008037 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009745 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.012239 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009681 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.007860 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.010369 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007706 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008804 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.016852 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008037 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.012239 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.008487 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.010369 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016853 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007706 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.012240 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009681 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007860 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.012240 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009745 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.008487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.004794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4324 % Double Excitation Contribution : 1.5676 % ||T1||/||T2|| : 7.9241 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 | 10 | | 0.695700 | | 7 6 | 1 1 | 8 | | 0.695702 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010025 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005385 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008662 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009006 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.005843 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005485 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010025 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009006 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008662 | | 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | 0.006104 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.009005 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010343 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007500 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005385 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005485 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005843 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007500 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.009005 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010343 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006282 | | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.012967 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.010491 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006607 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.006777 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.010489 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | 0.006607 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006282 | | 5 5 7 6 | 1 3 1 1 | 14 15 | 280 | -0.005613 | | 5 5 7 6 | 2 3 1 1 | 15 15 | 281 | -0.007317 | | 5 5 7 6 | 1 4 1 1 | 14 16 | 299 | -0.007317 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006777 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022408 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.015362 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018053 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012192 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.010300 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008914 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005524 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010259 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005943 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008914 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005524 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.010259 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005943 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.018053 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.012192 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015362 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022408 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010300 | | 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | 0.005377 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006129 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.005952 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005576 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006129 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005952 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.005576 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.005976 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.005976 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.008275 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013567 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013336 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.016780 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011193 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023563 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011368 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.007120 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014637 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.020436 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013420 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.020435 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.017651 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.013336 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013420 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011368 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007120 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.017651 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016779 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011193 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008275 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.023563 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013566 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014637 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.009391 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008524 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006945 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.014679 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010840 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.008621 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010847 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.008310 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009391 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.017961 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008524 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.012557 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009062 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.010846 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017962 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.008310 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.014679 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.010840 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008621 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.012557 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.006945 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.005008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.8122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1225 % Double Excitation Contribution : 2.8775 % ||T1||/||T2|| : 5.8097 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 | 5 | | 0.692447 | | 3 2 | 1 1 | 3 | | 0.692802 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.037103 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.040904 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.042844 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.040879 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.037087 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.042829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.033926 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3739746242 37.3877513928 2 1.4169436926 38.5569992241 3 1.7686152854 48.1264700508 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.123990475068837 @@ 4 2 -197.081021406595056 @@ 4 3 -196.729349813822211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5580 % Double Excitation Contribution (+/-): 0.1372 % / 0.3048 % ||T1||/||T2|| : 15.0079 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 | 10 | | 0.688142 | | 7 6 | 1 1 | 8 | | 0.688140 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004899 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003589 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003216 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003102 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007181 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002828 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004448 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005675 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002753 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004177 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002930 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004899 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005675 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002753 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004177 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002828 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004448 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004891 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.002918 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003668 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002795 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005045 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003589 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003216 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003102 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007182 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.002930 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002795 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005045 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004891 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.002918 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003668 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003077 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003077 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003325 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004003 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003325 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004848 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.005596 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004997 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.005596 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004848 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004997 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.008890 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007184 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005954 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006781 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009328 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005643 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004998 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003362 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004321 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003147 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002706 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002969 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004990 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002913 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003362 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004321 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003147 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002706 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002970 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004991 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002913 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006781 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009328 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005643 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007184 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.008890 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005954 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004998 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002664 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003002 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002895 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.002721 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002664 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003002 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002895 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.002721 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.002918 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002845 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.002918 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005032 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003591 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006228 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003777 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006074 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007818 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005203 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.010478 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010673 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003674 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005154 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003265 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005342 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009642 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006350 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009642 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006854 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003777 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006074 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006350 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003674 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005154 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003265 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006854 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007818 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005203 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005032 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003591 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.010478 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010673 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006228 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005342 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003730 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003464 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003944 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005570 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002979 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004258 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004933 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.004630 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003326 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003164 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003730 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007166 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003464 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.004317 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003274 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.004629 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007166 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003326 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003164 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005569 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004258 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004933 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.004317 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003944 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003274 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199557 Printed all double excitations greater than 0.002659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4660 % Double Excitation Contribution (+/-): 0.1631 % / 0.3709 % ||T1||/||T2|| : 13.6477 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 | 10 | | -0.696566 | | 7 6 | 1 1 | 8 | | 0.696570 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.005009 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003956 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003839 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003440 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.008465 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004312 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.006096 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004312 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005009 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.006096 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004312 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004312 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | -0.003049 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005052 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.002997 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003748 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003748 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.003956 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.003839 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.003440 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.008465 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003748 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.005052 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002997 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003748 | | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.006438 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.005229 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | -0.004783 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003297 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.005229 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.003297 | | 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | -0.003655 | | 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | -0.003655 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005435 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.007030 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005431 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | -0.007030 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005435 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.005431 | | 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | 0.002970 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011247 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007719 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006387 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006904 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.010099 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005816 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005134 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003457 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004443 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003231 | | 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | -0.002970 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003047 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005119 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002970 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003457 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.004444 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003231 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003047 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005119 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002970 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006905 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.010099 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.005816 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.007719 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011247 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.006387 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005134 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003063 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | -0.003063 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005451 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003999 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006655 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | 0.004120 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.006525 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | -0.007926 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.005441 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.011315 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011519 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003995 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005555 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003489 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005717 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.010653 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.006801 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010653 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.008752 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.004120 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006525 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006801 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003995 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005555 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003489 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.008752 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007926 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005441 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.005451 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.003999 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.011314 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.011519 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006655 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005717 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.004436 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004048 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003073 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.007296 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003925 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005199 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005800 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005220 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003919 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003884 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.004436 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.008490 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.004048 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.005043 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003951 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.005220 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.008490 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.003919 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003884 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.007296 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005199 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005800 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.005043 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.003073 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.003951 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.002923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9071 % Double Excitation Contribution (+/-): 0.3575 % / 0.7354 % ||T1||/||T2|| : 9.5133 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 | 5 | | 0.688448 | | 3 2 | 1 1 | 3 | | 0.688441 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.021338 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.021338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020908 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2121133670 32.9832825368 2 1.2693368523 34.5404127793 3 1.3242962249 36.0359333824 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.285851732179481 @@ 5 2 -197.228628246945846 @@ 5 3 -197.173668874372595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4865 % Double Excitation Contribution : 1.5135 % ||T1||/||T2|| : 8.0666 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 | 22 | | 0.700088 | | 3 7 | 1 1 | 24 | | -0.700088 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 2 | 4 8 | 179 | -0.024654 | | 5 1 1 1 | 6 3 1 2 | 6 8 | 181 | 0.024654 | | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.025577 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.036661 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.036661 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.025577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9579 % Double Excitation Contribution : 2.0421 % ||T1||/||T2|| : 6.9260 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 | 22 | | 0.336036 | | 3 7 | 1 1 | 24 | | 0.336036 | | 5 1 | 1 2 | 7 | | 0.852110 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.032262 | | 5 1 1 1 | 4 3 1 2 | 4 8 | 179 | -0.028805 | | 5 1 1 1 | 6 3 1 2 | 6 8 | 181 | -0.028805 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197947 Printed all double excitations greater than 0.028580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9591 % Double Excitation Contribution : 2.0409 % ||T1||/||T2|| : 6.9280 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 | 22 | | 0.601277 | | 3 7 | 1 1 | 24 | | 0.601277 | | 5 1 | 1 2 | 7 | | -0.467638 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.030890 | | 6 1 2 1 | 2 3 1 2 | 14 8 | 189 | -0.028944 | | 7 1 3 1 | 2 3 1 2 | 16 8 | 191 | -0.028944 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.034561 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.034561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028572 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1163194647 30.3765978559 2 1.1711354567 31.8682168745 3 1.2048340261 32.7852015922 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.381645634497289 @@ 5 2 -197.326829642518135 @@ 5 3 -197.293131073175033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5844 % Double Excitation Contribution (+/-): 0.1478 % / 0.2679 % ||T1||/||T2|| : 15.4788 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 | 22 | | 0.684296 | | 3 7 | 1 1 | 24 | | 0.684296 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013174 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.013174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5002 % Double Excitation Contribution (+/-): 0.1643 % / 0.3355 % ||T1||/||T2|| : 14.1099 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 | 22 | | -0.701044 | | 3 7 | 1 1 | 24 | | 0.701044 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.014320 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014330 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.014320 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3533 % Double Excitation Contribution (+/-): 0.2238 % / 0.4229 % ||T1||/||T2|| : 12.3943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.960407 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.017359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016084 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1905265918 32.3958765026 2 1.3365574445 36.3695781411 3 1.4147804052 38.4981331790 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.307438507395744 @@ 6 2 -197.161407654725906 @@ 6 3 -197.083184694016154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1223 % Double Excitation Contribution : 1.8777 % ||T1||/||T2|| : 7.2288 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 | 14 | | 0.969573 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.034585 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.037946 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.036788 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.029782 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.028529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198113 Printed all double excitations greater than 0.027406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2856 % Double Excitation Contribution : 2.7144 % ||T1||/||T2|| : 5.9867 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 | 5 | | 0.947433 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.042260 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.051966 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.047634 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.042450 | | 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.033242 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.038151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.197267 Printed all double excitations greater than 0.032951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9555 % Double Excitation Contribution : 2.0445 % ||T1||/||T2|| : 6.9218 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 | 15 | | 0.967960 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.032793 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.034341 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.031960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028597 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1794500253 32.0944677936 2 1.2764967640 34.7352438867 3 1.3723941543 37.3447446214 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.318515073976954 @@ 6 2 -197.221468335277365 @@ 6 3 -197.125570944884970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4437 % Double Excitation Contribution (+/-): 0.1586 % / 0.3977 % ||T1||/||T2|| : 13.3700 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 | 14 | | 0.959278 | | 5 2 | 1 1 | 5 | | 0.269143 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.016903 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.016997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1900 % Double Excitation Contribution (+/-): 0.2537 % / 0.5563 % ||T1||/||T2|| : 11.0658 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 | 14 | | -0.235699 | | 1 6 | 2 1 | 15 | | 0.328494 | | 5 2 | 1 1 | 5 | | 0.884854 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.019211 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.023041 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.024265 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.018061 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.019208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2756 % Double Excitation Contribution (+/-): 0.2462 % / 0.4783 % ||T1||/||T2|| : 11.7064 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 | 15 | | 0.924299 | | 5 2 | 1 1 | 5 | | -0.277487 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.020126 | | 2 1 5 1 | 2 2 1 2 | 13 7 | (+) 602 | 0.017188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017023 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1905265918 32.3958765026 2 1.3365574445 36.3695781411 3 1.4147804052 38.4981331790 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.307438507395744 @@ 7 2 -197.161407654725906 @@ 7 3 -197.083184694016154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1223 % Double Excitation Contribution : 1.8777 % ||T1||/||T2|| : 7.2288 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 | 15 | | 0.969573 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.034585 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.037946 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.028529 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.029782 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.036788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198113 Printed all double excitations greater than 0.027406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2856 % Double Excitation Contribution : 2.7144 % ||T1||/||T2|| : 5.9867 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 | 6 | | 0.947433 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.042260 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.051966 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.047634 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.042450 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.038151 | | 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.033242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.197267 Printed all double excitations greater than 0.032951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9555 % Double Excitation Contribution : 2.0445 % ||T1||/||T2|| : 6.9218 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 | 16 | | 0.967960 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.032793 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.034341 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.031960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028597 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1794500253 32.0944677936 2 1.2764967640 34.7352438867 3 1.3723941543 37.3447446214 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.318515073976954 @@ 7 2 -197.221468335277365 @@ 7 3 -197.125570944884970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4437 % Double Excitation Contribution (+/-): 0.1586 % / 0.3977 % ||T1||/||T2|| : 13.3700 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 | 15 | | 0.959278 | | 5 3 | 1 1 | 6 | | 0.269143 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.016903 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.016997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1900 % Double Excitation Contribution (+/-): 0.2537 % / 0.5563 % ||T1||/||T2|| : 11.0658 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 | 15 | | -0.235699 | | 1 7 | 2 1 | 16 | | 0.328494 | | 5 3 | 1 1 | 6 | | 0.884854 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.019211 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.023041 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.024265 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.019208 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.018061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2756 % Double Excitation Contribution (+/-): 0.2462 % / 0.4783 % ||T1||/||T2|| : 11.7064 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 | 16 | | 0.924299 | | 5 3 | 1 1 | 6 | | -0.277487 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.020126 | | 1 1 7 1 | 4 3 1 2 | 18 8 | (+) 835 | 0.017188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017023 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2086030698 32.8877624906 2 1.2121132417 32.9832791265 3 2.0072032333 54.6187783679 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.289362029395505 @@ 8 2 -197.285851857505349 @@ 8 3 -196.490761865960934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5319 % Double Excitation Contribution : 1.4681 % ||T1||/||T2|| : 8.1923 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 | 10 | | -0.699724 | | 3 6 | 1 1 | 8 | | 0.699726 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024440 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4865 % Double Excitation Contribution : 1.5135 % ||T1||/||T2|| : 8.0666 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 | 10 | | 0.700118 | | 3 6 | 1 1 | 8 | | 0.700057 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024653 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.024655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 54.6188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0894 % Double Excitation Contribution : 2.9106 % ||T1||/||T2|| : 5.7756 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 | 5 | | -0.695279 | | 7 2 | 1 1 | 3 | | 0.695632 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.039985 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.039964 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.039476 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.039454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197068 Printed all double excitations greater than 0.034121 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1711356729 31.8682227585 2 1.2099182868 32.9235513648 3 1.9824087796 53.9440869632 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.326829426282558 @@ 8 2 -197.288046812429030 @@ 8 3 -196.515556319619321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5002 % Double Excitation Contribution (+/-): 0.1643 % / 0.3354 % ||T1||/||T2|| : 14.1099 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 | 10 | | 0.701044 | | 3 6 | 1 1 | 8 | | 0.701043 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.006715 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.006714 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003855 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004311 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003855 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004311 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003599 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005737 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005737 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003530 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.003977 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003529 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.003976 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003599 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004021 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004594 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.011848 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.011848 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008038 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008061 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008038 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008062 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004165 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004165 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004022 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.004594 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008100 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006613 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004580 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.004006 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004697 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005469 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006613 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008100 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004696 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004006 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006826 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006826 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004042 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003799 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004042 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.003799 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009453 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007658 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004184 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004801 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007657 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003312 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009454 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006960 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.006133 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.006132 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011402 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006959 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006891 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005565 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005796 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005487 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006890 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005564 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005796 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004801 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004011 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004011 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004302 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.005635 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004180 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011643 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004988 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004455 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006294 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004336 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003013 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005028 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.005528 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004303 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003852 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003059 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003304 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003080 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003359 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003170 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003489 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002902 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005103 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.003855 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004302 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.005636 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004179 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011643 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004988 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006294 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004336 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004454 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.005527 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004303 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003852 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003013 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005027 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003059 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003080 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003304 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003170 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003489 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003359 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002902 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.003855 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005469 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004580 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002870 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.008947 | | 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002870 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003312 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006302 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005488 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011402 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006620 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005224 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004185 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.002973 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.002870 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005032 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003014 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.002870 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005033 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003014 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.006620 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005225 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006303 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.008948 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.002973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.002828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.9236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4424 % Double Excitation Contribution (+/-): 0.1855 % / 0.3721 % ||T1||/||T2|| : 13.3539 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 | 10 | | 0.702970 | | 3 6 | 1 1 | 8 | | -0.702969 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.006944 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.006944 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004023 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004628 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.004023 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004628 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003708 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005938 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005938 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003684 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004241 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003684 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004241 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003708 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004298 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004851 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012284 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012284 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008602 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008642 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008602 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008642 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004379 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004379 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.004298 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.004851 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008445 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006868 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004689 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004228 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.005006 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005810 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006868 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008445 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.005006 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004228 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007041 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007041 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004310 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.004118 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004310 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.004118 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011274 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008372 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004881 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005306 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008371 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003826 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011274 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003042 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007704 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003042 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.004558 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004558 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.012272 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007704 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007114 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005988 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006008 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005688 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007114 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005988 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006008 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005306 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004312 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004312 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004469 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.005845 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.004331 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.012074 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005047 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004401 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006501 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004401 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003893 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.005639 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004368 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003893 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003085 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003335 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003399 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003198 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003399 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.004680 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.003579 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.003630 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.005731 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.004407 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004349 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003219 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004469 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.005845 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004331 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.012074 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005047 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.006501 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004401 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004401 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.005639 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004368 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003893 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003893 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003085 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003335 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003198 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003399 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003399 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003576 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004405 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003219 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005810 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004689 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.009308 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003826 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.008159 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005688 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.012272 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.006162 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005257 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004881 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003017 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005111 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003042 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005112 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003042 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.006162 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005257 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008160 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.009308 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.002987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.9441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9172 % Double Excitation Contribution (+/-): 0.3494 % / 0.7334 % ||T1||/||T2|| : 9.5579 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 | 5 | | 0.700191 | | 7 2 | 1 1 | 3 | | 0.700215 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.006613 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.006612 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005010 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.010687 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.005009 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.010685 | | 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.005121 | | 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.005120 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005871 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005872 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.004733 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.008732 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004733 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.008731 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.009978 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.008647 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012475 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012473 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.019618 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.020329 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.019620 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.020331 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.006727 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.006728 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.009979 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.008649 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007274 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007697 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.012463 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.010385 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.012574 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007697 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007273 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.010385 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.012464 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006113 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006112 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.008973 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.011085 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.008972 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.011084 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009181 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.009693 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.008334 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.009086 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.009691 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.008038 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009183 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.017005 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.019914 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.019914 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.016098 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.017002 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006290 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005496 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006898 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005967 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006290 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005496 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006898 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.009087 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.010389 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.010388 | | 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005266 | | 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.005438 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.005073 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.005719 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004522 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.012329 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005800 | | 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005267 | | 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.005438 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005073 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.005721 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004522 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.012328 | | 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | 0.004432 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005802 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.008156 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.009766 | | 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | -0.004554 | | 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | 0.006386 | | 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.006786 | | 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.007613 | | 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.007013 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.012573 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.006786 | | 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | -0.004554 | | 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | 0.006387 | | 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.008156 | | 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.007013 | | 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.007613 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.009766 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.008037 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005967 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.016104 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.008335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.004162 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -198.4979650992289919 Iter. 1: Coupled cluster CCSD energy : -198.5027702972151928 Iter. 2: Coupled cluster CCSD energy : -198.5061208597365976 Iter. 3: Coupled cluster CCSD energy : -198.5061530380820614 Iter. 4: Coupled cluster CCSD energy : -198.5061837463941004 Iter. 5: Coupled cluster CCSD energy : -198.5061853342041900 Iter. 6: Coupled cluster CCSD energy : -198.5061846992764174 Iter. 7: Coupled cluster CCSD energy : -198.5061846521868461 Iter. 8: Coupled cluster CCSD energy : -198.5061846401128207 Iter. 9: Coupled cluster CCSD energy : -198.5061846379384178 CCSD energy converged to within 0.10D-07 is -198.506184637938 Final 2-norm of the CC vector function: 1.06702114D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.1530809991 Total RSTAR energy: -198.4979650992 Total CCSD energy: -198.5061846379 +--------------------------------------------+ ! 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: 1541 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 1.4239324462 38.7471728817 2 1.4996708652 40.8081201006 3 1.5963920580 43.4400376406 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.082252191769498 @@ 1 2 -197.006513772770546 @@ 1 3 -196.909792579914040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9618 % Double Excitation Contribution : 2.0382 % ||T1||/||T2|| : 6.9328 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 | 21 | | -0.692863 | | 7 7 | 1 1 | 23 | | 0.692863 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.034622 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.034622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197951 Printed all double excitations greater than 0.028553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4251 % Double Excitation Contribution : 7.5749 % ||T1||/||T2|| : 3.4931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.759979 | | 6 6 | 1 1 | 21 | | 0.383812 | | 7 7 | 1 1 | 23 | | 0.383812 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.121609 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.081363 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.121609 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.081363 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.066228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192276 Printed all double excitations greater than 0.055045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4999 % Double Excitation Contribution : 4.5001 % ||T1||/||T2|| : 4.6067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.222599 | | 2 2 | 1 1 | 11 | | -0.233350 | | 3 3 | 1 1 | 13 | | -0.233350 | | 5 5 | 1 1 | 15 | | 0.520422 | | 6 6 | 1 1 | 21 | | -0.502352 | | 7 7 | 1 1 | 23 | | -0.502352 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.072733 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.072733 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.043154 | | 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.043772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042427 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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 1.2955003624 35.2523581054 2 1.3716647084 37.3248953889 3 1.4906369552 40.5622949059 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.210684275538000 @@ 1 2 -197.134519929488732 @@ 1 3 -197.015547682725355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6550 % Double Excitation Contribution (+/-): 0.1373 % / 0.2077 % ||T1||/||T2|| : 16.9946 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 | 11 | | -0.205677 | | 3 3 | 1 1 | 13 | | -0.205677 | | 5 5 | 1 1 | 15 | | -0.277164 | | 6 6 | 1 1 | 21 | | 0.635813 | | 7 7 | 1 1 | 23 | | 0.635813 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.013835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199655 Printed all double excitations greater than 0.011748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5169 % Double Excitation Contribution (+/-): 0.1158 % / 0.3673 % ||T1||/||T2|| : 14.3530 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 | 21 | | -0.686114 | | 7 7 | 1 1 | 23 | | 0.686114 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0123 % Double Excitation Contribution (+/-): 0.1904 % / 0.7973 % ||T1||/||T2|| : 10.0125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.278796 | | 5 5 | 1 1 | 15 | | 0.892675 | | 6 6 | 1 1 | 21 | | 0.213224 | | 7 7 | 1 1 | 23 | | 0.213224 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.026929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019876 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.7646311700 20.8066725464 2 1.3137939558 35.7501521033 3 1.7273244949 47.0028904862 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.741553467914883 @@ 2 2 -197.192390682163904 @@ 2 3 -196.778860143029391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7544 % Double Excitation Contribution : 2.2456 % ||T1||/||T2|| : 6.5978 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 | 13 | | 0.975152 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.032038 | | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.030241 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.047030 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.036131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197742 Printed all double excitations greater than 0.029971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8687 % Double Excitation Contribution : 3.1313 % ||T1||/||T2|| : 5.5620 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 | 14 | | 0.966502 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.036022 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.065985 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.048384 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.043285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196844 Printed all double excitations greater than 0.035391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8008 % Double Excitation Contribution : 2.1992 % ||T1||/||T2|| : 6.6686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.976542 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.032556 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.033800 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.053105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029660 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.7033114129 19.1380770755 2 1.2691535340 34.5354244339 3 1.6945043207 46.1098081173 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.802873225045261 @@ 2 2 -197.237031103981110 @@ 2 3 -196.811680317189968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3259 % Double Excitation Contribution (+/-): 0.1679 % / 0.5062 % ||T1||/||T2|| : 12.1388 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 | 13 | | 0.972794 | | 5 6 | 2 1 | 14 | | -0.202356 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.021443 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.020665 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.018736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0509 % Double Excitation Contribution (+/-): 0.2104 % / 0.7387 % ||T1||/||T2|| : 10.2159 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 | 14 | | 0.967015 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.026281 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.020702 | | 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.020303 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.020382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3861 % Double Excitation Contribution (+/-): 0.1326 % / 0.4813 % ||T1||/||T2|| : 12.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.962688 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.016530 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015671 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.7646311700 20.8066725464 2 1.3137939558 35.7501521033 3 1.7273244949 47.0028904862 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.741553467914883 @@ 3 2 -197.192390682163904 @@ 3 3 -196.778860143029362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7544 % Double Excitation Contribution : 2.2456 % ||T1||/||T2|| : 6.5978 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 | 14 | | 0.975152 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.047030 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.032038 | | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.030241 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.036131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197742 Printed all double excitations greater than 0.029971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8687 % Double Excitation Contribution : 3.1313 % ||T1||/||T2|| : 5.5620 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 | 15 | | 0.966502 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.043285 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.048384 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.065985 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.036022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196844 Printed all double excitations greater than 0.035391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8008 % Double Excitation Contribution : 2.1992 % ||T1||/||T2|| : 6.6686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.976542 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.032556 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.033800 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.053105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029660 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.7033114129 19.1380770755 2 1.2691535340 34.5354244339 3 1.6945043207 46.1098081173 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.802873225045289 @@ 3 2 -197.237031103981138 @@ 3 3 -196.811680317189968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3259 % Double Excitation Contribution (+/-): 0.1679 % / 0.5062 % ||T1||/||T2|| : 12.1388 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 | 14 | | 0.972794 | | 5 7 | 2 1 | 15 | | -0.202356 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.021443 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.018736 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.020665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0509 % Double Excitation Contribution (+/-): 0.2104 % / 0.7387 % ||T1||/||T2|| : 10.2159 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 | 15 | | 0.967015 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.020702 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.026281 | | 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.020303 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.020382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3861 % Double Excitation Contribution (+/-): 0.1326 % / 0.4813 % ||T1||/||T2|| : 12.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.962688 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.016530 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015671 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 1.4139632688 38.4758977648 2 1.4239331325 38.7471915567 3 1.6971503471 46.1818101563 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.092221369187314 @@ 4 2 -197.082251505476108 @@ 4 3 -196.809034290862940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2694 % Double Excitation Contribution : 1.7306 % ||T1||/||T2|| : 7.5355 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 | 10 | | 0.690718 | | 7 6 | 1 1 | 8 | | -0.690718 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011271 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005621 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005734 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009907 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009907 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005562 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005562 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006596 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006596 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011271 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009907 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009907 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012689 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011690 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011690 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005621 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005734 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005562 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005562 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006596 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006596 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011690 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012689 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011690 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007509 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007509 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007691 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007509 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007509 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007691 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007691 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007691 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006235 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006775 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006235 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006775 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007694 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023640 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.017903 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023640 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006235 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013486 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013907 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009580 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006461 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007694 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012360 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007694 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006235 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009580 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006461 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012360 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007694 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023640 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013486 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.017903 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023640 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013907 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005294 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005294 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006075 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007409 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007098 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007098 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006855 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006746 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006746 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006075 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007409 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007098 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006746 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006855 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007098 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006746 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007648 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007648 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007648 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007648 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008113 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012719 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.012652 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.017303 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010271 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022019 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011105 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006884 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013703 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021040 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012432 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021040 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013703 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.012652 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012432 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011105 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006884 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013703 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.017303 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010271 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008113 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022019 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012719 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013703 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008098 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008384 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.006388 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.008309 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009445 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.014456 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008098 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.016629 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008384 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.008309 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007525 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.014456 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016629 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.008309 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009445 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.008309 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.006388 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.005262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5730 % Double Excitation Contribution : 2.4270 % ||T1||/||T2|| : 6.3405 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 | 10 | | 0.691487 | | 7 6 | 1 1 | 8 | | 0.691487 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.054161 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.034554 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.034554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9176 % Double Excitation Contribution : 99.0824 % ||T1||/||T2|| : 0.0962 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 | 5 | | -0.043501 | | 3 2 | 1 1 | 3 | | -0.043501 | | 6 7 | 1 1 | 10 | | 0.051399 | | 7 6 | 1 1 | 8 | | 0.051399 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.892988 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.270473 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.270473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.019158 Printed all double excitations greater than 0.199080 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 1.3716625428 37.3248364593 2 1.4120096075 38.4227359374 3 1.6557600566 45.0555230591 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.134522095111066 @@ 4 2 -197.094175030454750 @@ 4 3 -196.850424581356918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5169 % Double Excitation Contribution (+/-): 0.1157 % / 0.3674 % ||T1||/||T2|| : 14.3524 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 | 10 | | 0.686114 | | 7 6 | 1 1 | 8 | | 0.686114 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005435 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003331 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003321 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003898 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002837 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002887 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003229 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006586 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002822 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004950 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004846 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004455 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002797 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002793 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003330 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005435 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004846 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004455 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004950 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006448 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003929 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003954 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005765 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003331 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003321 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003898 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002837 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002887 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003229 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006586 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002822 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002797 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003330 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002793 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005765 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006448 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003929 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003954 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003684 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003684 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003797 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004011 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003797 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004030 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003754 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004391 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003754 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004030 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004391 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011666 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008949 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005597 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007391 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003089 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007893 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006040 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007015 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003266 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004880 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003060 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003359 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002856 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006353 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003813 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003089 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003266 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004880 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003060 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003359 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002856 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006353 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003813 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007391 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007893 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006040 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008949 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011666 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005597 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007015 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003500 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003600 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003497 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003371 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003500 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003600 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003497 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003371 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003743 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003242 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003743 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005278 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003621 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006245 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003090 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006045 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007416 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004747 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009530 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010527 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003176 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005181 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003341 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004192 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010747 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006151 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010747 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006760 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003090 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006045 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006151 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003176 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005181 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003341 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006760 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007416 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004747 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005278 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003621 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009530 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010527 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006245 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004192 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003286 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003658 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004361 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002875 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004197 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004227 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.006655 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003286 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006794 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003658 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.002798 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.006655 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006794 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004361 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004197 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004227 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.002798 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.002780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.4227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2378 % Double Excitation Contribution (+/-): 0.1376 % / 0.6245 % ||T1||/||T2|| : 11.4107 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 | 10 | | -0.694071 | | 7 6 | 1 1 | 8 | | 0.694071 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.031552 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.018805 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.018805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0086 % Double Excitation Contribution (+/-): 0.4960 % / 95.4953 % ||T1||/||T2|| : 0.2044 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 | 5 | | 0.072783 | | 3 2 | 1 1 | 3 | | -0.072783 | | 6 7 | 1 1 | 10 | | -0.120584 | | 7 6 | 1 1 | 8 | | 0.120584 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.881208 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.264901 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.264902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.040043 Printed all double excitations greater than 0.195950 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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 1.2103988161 32.9366272326 2 1.2705657467 34.5738526983 3 1.3237159909 36.0201444138 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.295785821822818 @@ 5 2 -197.235618891206656 @@ 5 3 -197.182468647020016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1461 % Double Excitation Contribution : 1.8539 % ||T1||/||T2|| : 7.2759 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 | 22 | | 0.698559 | | 3 7 | 1 1 | 24 | | -0.698559 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042709 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.042709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198137 Printed all double excitations greater than 0.027232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6366 % Double Excitation Contribution : 2.3634 % ||T1||/||T2|| : 6.4274 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 | 22 | | 0.331809 | | 3 7 | 1 1 | 24 | | 0.331809 | | 5 1 | 1 2 | 7 | | 0.852819 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.040496 | | 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.032770 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.062752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5677 % Double Excitation Contribution : 2.4323 % ||T1||/||T2|| : 6.3335 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 | 22 | | 0.604898 | | 3 7 | 1 1 | 24 | | 0.604898 | | 5 1 | 1 2 | 7 | | -0.453176 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.034188 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038671 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.038671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197553 Printed all double excitations greater than 0.031192 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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 1.1139462541 30.3120195086 2 1.1693435070 31.8194554419 3 1.2033622118 32.7451514883 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.392238383875394 @@ 5 2 -197.336841130958049 @@ 5 3 -197.302822426165903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5529 % Double Excitation Contribution (+/-): 0.1368 % / 0.3103 % ||T1||/||T2|| : 14.9222 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 | 22 | | 0.685040 | | 3 7 | 1 1 | 24 | | 0.685040 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.014584 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199552 Printed all double excitations greater than 0.013373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4540 % Double Excitation Contribution (+/-): 0.1401 % / 0.4058 % ||T1||/||T2|| : 13.4969 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 | 22 | | -0.700475 | | 3 7 | 1 1 | 24 | | 0.700475 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.014938 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015767 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.014938 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2968 % Double Excitation Contribution (+/-): 0.1907 % / 0.5125 % ||T1||/||T2|| : 11.8834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.960682 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016952 | | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.017535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016771 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 1.1832745076 32.1985372530 2 1.3330273218 36.2735186152 3 1.4117651545 38.4160840326 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.322910130307804 @@ 6 2 -197.173157316163753 @@ 6 3 -197.094419483464748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2123 % Double Excitation Contribution : 2.7877 % ||T1||/||T2|| : 5.9052 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 | 14 | | 0.961928 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.042819 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.045606 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.049292 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.034079 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3756 % Double Excitation Contribution : 3.6244 % ||T1||/||T2|| : 5.1566 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 | 5 | | 0.934304 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.048337 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.058925 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.067440 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.047798 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.050536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2475 % Double Excitation Contribution : 2.7525 % ||T1||/||T2|| : 5.9440 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 | 15 | | 0.960960 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.046957 | | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035212 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.038838 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.041661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033181 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 1.1736413914 31.9364068262 2 1.2727690285 34.6338070457 3 1.3705359123 37.2941792831 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.332543246535323 @@ 6 2 -197.233415609415459 @@ 6 3 -197.135648725640806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3062 % Double Excitation Contribution (+/-): 0.1392 % / 0.5547 % ||T1||/||T2|| : 11.9634 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 | 14 | | 0.956479 | | 5 2 | 1 1 | 5 | | 0.276877 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.016837 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.020973 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.017377 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0103 % Double Excitation Contribution (+/-): 0.2238 % / 0.7659 % ||T1||/||T2|| : 10.0022 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 | 14 | | -0.249479 | | 1 6 | 2 1 | 15 | | 0.345038 | | 5 2 | 1 1 | 5 | | 0.873157 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026744 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.036108 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1497 % Double Excitation Contribution (+/-): 0.2213 % / 0.6290 % ||T1||/||T2|| : 10.7985 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 | 15 | | 0.919150 | | 5 2 | 1 1 | 5 | | -0.284905 | | 5 2 | 2 1 | 6 | | 0.203939 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.026610 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.021511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018442 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 1.1832745076 32.1985372530 2 1.3330273218 36.2735186152 3 1.4117651545 38.4160840326 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.322910130307804 @@ 7 2 -197.173157316163753 @@ 7 3 -197.094419483464748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2123 % Double Excitation Contribution : 2.7877 % ||T1||/||T2|| : 5.9052 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 | 15 | | 0.961928 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.045606 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.042819 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033812 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.034079 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.049292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3756 % Double Excitation Contribution : 3.6244 % ||T1||/||T2|| : 5.1566 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 | 6 | | 0.934304 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.048337 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.058925 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.067440 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.047798 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.050536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2475 % Double Excitation Contribution : 2.7525 % ||T1||/||T2|| : 5.9440 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 | 16 | | 0.960960 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.046957 | | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035212 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.038838 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.041661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033181 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 1.1736413914 31.9364068262 2 1.2727690285 34.6338070457 3 1.3705359123 37.2941792831 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.332543246535323 @@ 7 2 -197.233415609415459 @@ 7 3 -197.135648725640806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3062 % Double Excitation Contribution (+/-): 0.1392 % / 0.5547 % ||T1||/||T2|| : 11.9634 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 | 15 | | 0.956479 | | 5 3 | 1 1 | 6 | | 0.276877 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.016837 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017510 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.017377 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.020973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0103 % Double Excitation Contribution (+/-): 0.2238 % / 0.7659 % ||T1||/||T2|| : 10.0022 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 | 15 | | -0.249479 | | 1 7 | 2 1 | 16 | | 0.345038 | | 5 3 | 1 1 | 6 | | 0.873157 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026744 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.036108 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1497 % Double Excitation Contribution (+/-): 0.2213 % / 0.6290 % ||T1||/||T2|| : 10.7985 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 | 16 | | 0.919150 | | 5 3 | 1 1 | 6 | | -0.284905 | | 5 3 | 2 1 | 7 | | 0.203939 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.026610 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.021511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018442 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2065824644 32.8327790187 2 1.2103988162 32.9366272346 3 2.0003519108 54.4323444013 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.299602173579302 @@ 8 2 -197.295785821750997 @@ 8 3 -196.505832727088546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2266 % Double Excitation Contribution : 1.7734 % ||T1||/||T2|| : 7.4423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.698315 | | 3 6 | 1 1 | 8 | | 0.698315 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014210 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014210 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.008677 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.008677 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007539 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012305 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012305 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008810 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008810 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007539 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.011952 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.023724 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.023724 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.016306 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.016306 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.008808 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.008808 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.011952 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016611 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012773 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005330 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.006793 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012773 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016611 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.006793 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.005330 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013333 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013333 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006073 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006073 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006857 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.021726 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.019584 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009770 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006857 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.019584 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.021726 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007838 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007838 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011332 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011332 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013640 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011133 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013640 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011133 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009770 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008167 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008167 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006567 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.008175 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.005756 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.006517 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011320 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009804 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.005924 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009804 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011557 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.010918 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011557 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007441 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007857 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007245 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007445 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006502 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007445 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006502 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007254 | | 5 5 2 7 | 3 1 1 1 | 7 14 | 529 | 0.005383 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007764 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008215 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007764 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008754 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007663 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.005833 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007511 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.005847 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008754 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006263 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006600 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006263 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006600 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006567 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.008175 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.006517 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.005756 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011320 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005924 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009804 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009804 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010918 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011557 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011557 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007441 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007445 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006502 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.007857 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007245 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007445 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006502 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007254 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008215 | | 5 5 3 6 | 1 3 1 1 | 6 15 | 908 | -0.005383 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007764 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007764 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006263 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007663 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007511 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006263 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.005833 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.005847 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006600 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008754 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008754 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006600 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.022735 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015330 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016403 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006857 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017471 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008038 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006743 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006104 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.011831 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007838 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006857 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.006743 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006104 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.011831 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007838 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016403 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.017471 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015330 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.022735 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.008038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.005327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.9366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1461 % Double Excitation Contribution : 1.8539 % ||T1||/||T2|| : 7.2759 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 | 10 | | 0.698559 | | 3 6 | 1 1 | 8 | | 0.698559 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014166 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.014166 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.008950 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.008950 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007595 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012212 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012212 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009109 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009109 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007595 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.012151 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.023935 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.023935 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.016784 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.016784 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.008937 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.008937 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.012151 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017226 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013120 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.006967 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013120 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017226 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.006967 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013901 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013901 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006179 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006179 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.026495 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.020640 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.010743 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020640 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.026495 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.005565 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.005565 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013743 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.010882 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.013743 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010882 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010743 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008379 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008379 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006706 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.005771 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.006333 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011120 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009696 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005535 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009601 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008505 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010449 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011387 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007265 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008150 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007068 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007410 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006405 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.005558 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007542 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007197 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007438 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008639 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.013227 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.009984 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.012650 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.010085 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006067 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006495 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006706 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.005771 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.006333 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011120 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005535 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009601 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009696 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010449 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011387 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008505 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007265 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.008150 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007068 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007410 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006405 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.005558 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007197 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007438 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007542 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006067 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.013227 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.012650 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.009984 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.010085 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006495 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008639 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023364 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020791 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.014944 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006811 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017491 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007780 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006934 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006141 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012002 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007755 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006811 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006934 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006141 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012002 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007755 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.014944 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017491 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020791 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.023364 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198137 Printed all double excitations greater than 0.005446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 54.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2756 % Double Excitation Contribution : 5.7244 % ||T1||/||T2|| : 4.0582 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 | 5 | | -0.684966 | | 7 2 | 1 1 | 3 | | 0.685280 | +-----------------------------------------------------------------------------+ | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.056070 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.056044 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.082961 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.082954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194191 Printed all double excitations greater than 0.047851 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 1.1693441531 31.8194730250 2 1.2071168852 32.8473213494 3 1.9765896295 53.7857398337 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.336840484788894 @@ 8 2 -197.299067752743326 @@ 8 3 -196.529595008441959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4540 % Double Excitation Contribution (+/-): 0.1401 % / 0.4058 % ||T1||/||T2|| : 13.4967 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 | 10 | | 0.700476 | | 3 6 | 1 1 | 8 | | 0.700476 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.006985 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.006985 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003431 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004009 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003431 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004009 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003752 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006016 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006016 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003354 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004171 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003354 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004171 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003752 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004440 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.005707 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.011783 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.011783 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007200 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007469 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007200 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007469 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004296 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004296 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004440 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.005707 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008099 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.005994 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003515 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003511 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003790 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.005994 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008099 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003511 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006698 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006698 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003364 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003364 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010121 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006595 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.003856 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004673 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006595 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010121 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006743 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004674 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004674 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.009878 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006743 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006716 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004999 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005445 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005158 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006716 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004999 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005445 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004673 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003608 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003608 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003748 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003409 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.005991 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003824 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003825 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010740 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003029 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005508 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004913 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005610 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004638 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003046 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005739 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007771 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004491 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003298 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004128 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003651 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003604 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003734 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003295 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003561 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003654 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004028 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003923 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003026 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003715 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003577 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005216 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004363 | | 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003087 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003301 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003748 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003409 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.005991 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003825 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010740 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.003824 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003029 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005508 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005610 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004638 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004913 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007771 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004491 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003298 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004128 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003046 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005739 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003651 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003734 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003295 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003604 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003561 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004028 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003923 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003654 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003026 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003715 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003577 | | 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003087 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004363 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003301 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.003790 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003515 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012220 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007912 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005158 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.009878 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.007887 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003433 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005250 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003856 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003993 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003557 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003164 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006204 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003914 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003433 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003557 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003164 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006204 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003914 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007887 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005250 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007912 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012220 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3660 % Double Excitation Contribution (+/-): 0.1694 % / 0.4647 % ||T1||/||T2|| : 12.5188 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 | 10 | | 0.702287 | | 3 6 | 1 1 | 8 | | -0.702287 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.007087 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007087 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003721 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004337 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003721 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004337 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003835 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006086 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006086 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003587 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004491 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003587 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004491 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003835 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004498 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006015 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012061 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012061 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007680 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008052 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007680 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008052 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004485 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004485 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.004498 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.006015 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008493 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006231 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003464 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003728 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003981 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006231 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008493 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003728 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007055 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007055 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003671 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003671 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003463 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.012664 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007147 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004658 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005312 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003463 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007147 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003281 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.012664 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003939 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007373 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003939 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010762 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007373 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006863 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005395 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005408 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005311 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006863 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005395 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005408 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005312 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003868 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003868 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003701 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003442 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.006222 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003226 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003820 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010934 | | 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003266 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005708 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004886 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005713 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004886 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004329 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008473 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004737 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003649 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004329 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003689 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003714 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003829 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003859 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003829 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.007584 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.006887 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.005695 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005001 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.008302 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.006873 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006244 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005330 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003701 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003442 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006222 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003820 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010934 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003226 | | 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003266 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005708 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005713 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004886 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004886 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.008473 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004737 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003649 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004329 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004329 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003689 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003714 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003859 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003829 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003829 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.006887 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.006873 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005001 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005330 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.003981 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003464 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012703 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003281 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010634 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005311 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010762 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007130 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003463 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005116 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004658 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003899 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003610 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003188 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006281 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003939 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003463 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003610 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003188 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006281 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003939 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007130 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005116 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010634 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012703 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3947 % Double Excitation Contribution (+/-): 0.3027 % / 1.3026 % ||T1||/||T2|| : 7.8291 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 | 5 | | 0.698113 | | 7 2 | 1 1 | 3 | | 0.698117 | +-----------------------------------------------------------------------------+ | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.028742 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.028742 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.033163 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.033162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025340 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -198.5061846379384178 Iter. 1: Coupled cluster CC3 energy : -198.5098932400094895 Iter. 2: Coupled cluster CC3 energy : -198.5097997616362306 Iter. 3: Coupled cluster CC3 energy : -198.5098409306540646 Iter. 4: Coupled cluster CC3 energy : -198.5098427835134487 Iter. 5: Coupled cluster CC3 energy : -198.5098418561272240 Iter. 6: Coupled cluster CC3 energy : -198.5098418881140390 Iter. 7: Coupled cluster CC3 energy : -198.5098418925732062 CC3 energy converged to within 0.10D-07 is -198.509841892573 Final 2-norm of the CC vector function: 5.86355069D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.1530809991 Total RSTAR energy: -198.5061846379 Total CC3 energy: -198.5098418926 +--------------------------------------------+ ! 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: 1541 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= 1.596392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4234609199 38.7343419981 2 1.4823009350 40.3354602575 3 1.5544898292 42.2998199931 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.086380972717109 @@ 1 2 -197.027540957557989 @@ 1 3 -196.955352063362113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7852 % Double Excitation Contribution : 3.2148 % ||T1||/||T2|| : 5.4869 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 | 21 | | -0.688133 | | 7 7 | 1 1 | 23 | | 0.688133 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.063054 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.056198 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.063054 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.056198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196759 Printed all double excitations greater than 0.035860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9105 % Double Excitation Contribution : 21.0895 % ||T1||/||T2|| : 1.9343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.725983 | | 6 6 | 1 1 | 21 | | 0.335136 | | 7 7 | 1 1 | 23 | | 0.335136 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.252848 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.147918 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.252848 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.147918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.177663 Printed all double excitations greater than 0.091847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8809 % Double Excitation Contribution : 96.1191 % ||T1||/||T2|| : 0.2009 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 | 21 | | -0.133438 | | 7 7 | 1 1 | 23 | | 0.133438 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.598268 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.314843 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.598268 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.314843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.039400 Printed all double excitations greater than 0.196081 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= 1.554490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.423474 38.734691 2 1.482598 40.343537 3 1.555730 42.333570 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= 1.555730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.423474 38.734690 2 1.482594 40.343426 3 1.555697 42.332663 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.954145102823929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8092 % Double Excitation Contribution : 3.1908 % ||T1||/||T2|| : 5.5082 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 | 21 | | -0.688218 | | 7 7 | 1 1 | 23 | | 0.688218 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.062428 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.055895 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.062428 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.055895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196783 Printed all double excitations greater than 0.035726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1508 % Double Excitation Contribution : 20.8492 % ||T1||/||T2|| : 1.9484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.726739 | | 6 6 | 1 1 | 21 | | 0.335951 | | 7 7 | 1 1 | 23 | | 0.335951 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.250991 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.147140 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.250991 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.147140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.177933 Printed all double excitations greater than 0.091322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8264 % Double Excitation Contribution : 96.1736 % ||T1||/||T2|| : 0.1995 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 | 21 | | -0.132438 | | 7 7 | 1 1 | 23 | | 0.132438 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.598112 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.315480 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.598112 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.315480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.039122 Printed all double excitations greater than 0.196136 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= 1.482594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.423492 38.735188 2 1.483087 40.356851 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= 1.483087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.423492 38.735190 2 1.483085 40.356809 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.026756398362323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.7352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8491 % Double Excitation Contribution : 3.1509 % ||T1||/||T2|| : 5.5441 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 | 21 | | -0.688372 | | 7 7 | 1 1 | 23 | | 0.688372 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.061373 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.055380 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.061373 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.055380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.3568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5470 % Double Excitation Contribution : 20.4530 % ||T1||/||T2|| : 1.9721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.727920 | | 6 6 | 1 1 | 21 | | 0.337357 | | 7 7 | 1 1 | 23 | | 0.337357 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.247895 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.145859 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.247895 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.145859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.178378 Printed all double excitations greater than 0.090450 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.423492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.423508 38.735614 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.086334241308350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.7356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8798 % Double Excitation Contribution : 3.1202 % ||T1||/||T2|| : 5.5722 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 | 21 | | -0.688480 | | 7 7 | 1 1 | 23 | | 0.688480 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.060568 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.054971 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.060568 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.054971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196855 Printed all double excitations greater than 0.035328 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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= 1.490637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2968134192 35.2880881996 2 1.3724371129 37.3459135826 3 1.4941271288 40.6572673609 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.213028473333395 @@ 1 2 -197.137404779693441 @@ 1 3 -197.015714763749514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.2881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6316 % Double Excitation Contribution (+/-): 0.1460 % / 0.2224 % ||T1||/||T2|| : 16.4459 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 | 11 | | -0.208263 | | 3 3 | 1 1 | 13 | | -0.208263 | | 5 5 | 1 1 | 15 | | -0.273310 | | 6 6 | 1 1 | 21 | | 0.635807 | | 7 7 | 1 1 | 23 | | 0.635807 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 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 : 37.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4828 % Double Excitation Contribution (+/-): 0.1254 % / 0.3918 % ||T1||/||T2|| : 13.8694 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 | 21 | | -0.685087 | | 7 7 | 1 1 | 23 | | 0.685087 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9037 % Double Excitation Contribution (+/-): 0.2141 % / 0.8822 % ||T1||/||T2|| : 9.4983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.280162 | | 5 5 | 1 1 | 15 | | 0.892507 | | 6 6 | 1 1 | 21 | | 0.210318 | | 7 7 | 1 1 | 23 | | 0.210318 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.028643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020941 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= 1.494127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.296815 35.288141 2 1.372439 37.345963 3 1.494132 40.657401 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.015709852592636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.2881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6316 % Double Excitation Contribution (+/-): 0.1460 % / 0.2224 % ||T1||/||T2|| : 16.4459 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 | 11 | | -0.208263 | | 3 3 | 1 1 | 13 | | -0.208263 | | 5 5 | 1 1 | 15 | | -0.273307 | | 6 6 | 1 1 | 21 | | 0.635808 | | 7 7 | 1 1 | 23 | | 0.635808 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 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 : 37.3460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4828 % Double Excitation Contribution (+/-): 0.1254 % / 0.3918 % ||T1||/||T2|| : 13.8694 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 | 21 | | -0.685087 | | 7 7 | 1 1 | 23 | | 0.685087 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9037 % Double Excitation Contribution (+/-): 0.2141 % / 0.8822 % ||T1||/||T2|| : 9.4983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.280162 | | 5 5 | 1 1 | 15 | | 0.892508 | | 6 6 | 1 1 | 21 | | 0.210316 | | 7 7 | 1 1 | 23 | | 0.210316 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.028643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020941 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= 1.372439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.296775 35.287034 2 1.372414 37.345280 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.137428075056192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6322 % Double Excitation Contribution (+/-): 0.1457 % / 0.2221 % ||T1||/||T2|| : 16.4587 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 | 11 | | -0.208228 | | 3 3 | 1 1 | 13 | | -0.208228 | | 5 5 | 1 1 | 15 | | -0.273333 | | 6 6 | 1 1 | 21 | | 0.635816 | | 7 7 | 1 1 | 23 | | 0.635816 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199632 Printed all double excitations greater than 0.012129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4837 % Double Excitation Contribution (+/-): 0.1252 % / 0.3912 % ||T1||/||T2|| : 13.8807 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 | 21 | | -0.685101 | | 7 7 | 1 1 | 23 | | 0.685101 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014371 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.296775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.296752 35.286421 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.213089758933961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6326 % Double Excitation Contribution (+/-): 0.1455 % / 0.2219 % ||T1||/||T2|| : 16.4680 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 | 11 | | -0.208201 | | 3 3 | 1 1 | 13 | | -0.208201 | | 5 5 | 1 1 | 15 | | -0.273369 | | 6 6 | 1 1 | 21 | | 0.635819 | | 7 7 | 1 1 | 23 | | 0.635819 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199632 Printed all double excitations greater than 0.012122 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.727324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7684679858 20.9110776144 2 1.3135910547 35.7446308846 3 1.7274313992 47.0057994997 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.741373906783707 @@ 2 2 -197.196250837858997 @@ 2 3 -196.782410493383423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5273 % Double Excitation Contribution : 2.4727 % ||T1||/||T2|| : 6.2802 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 | 13 | | 0.973107 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.034182 | | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.031933 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.051544 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.031450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3942 % Double Excitation Contribution : 3.6058 % ||T1||/||T2|| : 5.1704 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 | 14 | | 0.962516 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.039967 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.074388 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055205 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196361 Printed all double excitations greater than 0.037978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6024 % Double Excitation Contribution : 2.3976 % ||T1||/||T2|| : 6.3804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.975537 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.033878 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.034878 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.055629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030968 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= 1.727431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768468 20.911081 2 1.313591 35.744631 3 1.727431 47.005800 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.782410466122968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5273 % Double Excitation Contribution : 2.4727 % ||T1||/||T2|| : 6.2802 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 | 13 | | 0.973107 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.034182 | | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.031933 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.051544 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.031450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3942 % Double Excitation Contribution : 3.6058 % ||T1||/||T2|| : 5.1704 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 | 14 | | 0.962516 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.039967 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.074388 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055205 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196361 Printed all double excitations greater than 0.037978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6024 % Double Excitation Contribution : 2.3976 % ||T1||/||T2|| : 6.3804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.975537 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.033878 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.034878 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.055629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030968 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= 1.313591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768053 20.899785 2 1.313654 35.746350 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.196187655627853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5473 % Double Excitation Contribution : 2.4527 % ||T1||/||T2|| : 6.3064 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 | 13 | | 0.973308 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.033940 | | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.031788 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.051145 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.031323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4362 % Double Excitation Contribution : 3.5638 % ||T1||/||T2|| : 5.2019 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 | 14 | | 0.962913 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.039599 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.073613 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.054536 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196404 Printed all double excitations greater than 0.037756 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.768053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767636 20.888449 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.767636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767636 20.888440 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.742205816544129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5691 % Double Excitation Contribution : 2.4309 % ||T1||/||T2|| : 6.3353 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 | 13 | | 0.973520 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.033682 | | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.031631 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.050692 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.031183 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.694504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7070869655 19.2408150892 2 1.2691365518 34.5349623248 3 1.6946633293 46.1141349612 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.802754927030918 @@ 2 2 -197.240705340814031 @@ 2 3 -196.815178563234440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2617 % Double Excitation Contribution (+/-): 0.1835 % / 0.5548 % ||T1||/||T2|| : 11.5952 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 | 13 | | 0.971151 | | 5 6 | 2 1 | 14 | | -0.208241 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.023056 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021852 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9117 % Double Excitation Contribution (+/-): 0.2378 % / 0.8505 % ||T1||/||T2|| : 9.5336 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 | 14 | | 0.963891 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.022031 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021452 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.029904 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.024185 | | 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021142 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3266 % Double Excitation Contribution (+/-): 0.1458 % / 0.5276 % ||T1||/||T2|| : 12.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.962376 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.017304 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.024116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016412 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= 1.694663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707087 19.240822 2 1.269137 34.534966 3 1.694663 46.114137 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.815178490342106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2617 % Double Excitation Contribution (+/-): 0.1835 % / 0.5548 % ||T1||/||T2|| : 11.5952 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 | 13 | | 0.971151 | | 5 6 | 2 1 | 14 | | -0.208241 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.023056 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021852 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9117 % Double Excitation Contribution (+/-): 0.2378 % / 0.8505 % ||T1||/||T2|| : 9.5336 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 | 14 | | 0.963891 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.022031 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021452 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.029904 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.024185 | | 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021142 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3266 % Double Excitation Contribution (+/-): 0.1458 % / 0.5276 % ||T1||/||T2|| : 12.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.962376 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.017304 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.024116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016412 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= 1.269137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706690 19.230016 2 1.269156 34.535482 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.240686239260356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2673 % Double Excitation Contribution (+/-): 0.1821 % / 0.5506 % ||T1||/||T2|| : 11.6400 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 | 13 | | 0.971329 | | 5 6 | 2 1 | 14 | | -0.207573 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.022903 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021750 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9240 % Double Excitation Contribution (+/-): 0.2353 % / 0.8407 % ||T1||/||T2|| : 9.5884 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 | 14 | | 0.964233 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.021750 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021161 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.029561 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.023864 | | 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021080 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020746 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706294 19.219225 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706293 19.219214 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.803548750161951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2736 % Double Excitation Contribution (+/-): 0.1806 % / 0.5458 % ||T1||/||T2|| : 11.6902 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 | 13 | | 0.971515 | | 5 6 | 2 1 | 14 | | -0.206877 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.022716 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021626 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017046 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.727324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7684679858 20.9110776144 2 1.3135910547 35.7446308846 3 1.7274313992 47.0057994997 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.741373906783707 @@ 3 2 -197.196250837858997 @@ 3 3 -196.782410493383423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5273 % Double Excitation Contribution : 2.4727 % ||T1||/||T2|| : 6.2802 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 | 14 | | 0.973107 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.051544 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.034182 | | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.031933 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.031450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3942 % Double Excitation Contribution : 3.6058 % ||T1||/||T2|| : 5.1704 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 | 15 | | 0.962516 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049770 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055205 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.074388 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.039967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196361 Printed all double excitations greater than 0.037978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6024 % Double Excitation Contribution : 2.3976 % ||T1||/||T2|| : 6.3804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.975537 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.033878 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.034878 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.055629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030968 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= 1.727431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768468 20.911081 2 1.313591 35.744631 3 1.727431 47.005800 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.782410466122968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5273 % Double Excitation Contribution : 2.4727 % ||T1||/||T2|| : 6.2802 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 | 14 | | 0.973107 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.051544 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.034182 | | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.031933 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.031450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3942 % Double Excitation Contribution : 3.6058 % ||T1||/||T2|| : 5.1704 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 | 15 | | 0.962516 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049770 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055205 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.074388 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.039967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196361 Printed all double excitations greater than 0.037978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6024 % Double Excitation Contribution : 2.3976 % ||T1||/||T2|| : 6.3804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.975537 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.033878 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.034878 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.055629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030968 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= 1.313591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768053 20.899785 2 1.313654 35.746350 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.196187655627881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5473 % Double Excitation Contribution : 2.4527 % ||T1||/||T2|| : 6.3064 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 | 14 | | 0.973308 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.051145 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.033940 | | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.031788 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.031323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4362 % Double Excitation Contribution : 3.5638 % ||T1||/||T2|| : 5.2019 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 | 15 | | 0.962913 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049134 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.054536 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.073613 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.039599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196404 Printed all double excitations greater than 0.037756 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.768053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767636 20.888449 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.767636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767636 20.888440 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.742205816544129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5691 % Double Excitation Contribution : 2.4309 % ||T1||/||T2|| : 6.3353 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 | 14 | | 0.973520 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.050692 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.033682 | | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.031631 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.031183 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.694504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7070869655 19.2408150892 2 1.2691365518 34.5349623248 3 1.6946633293 46.1141349612 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.802754927030918 @@ 3 2 -197.240705340814031 @@ 3 3 -196.815178563234440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2617 % Double Excitation Contribution (+/-): 0.1835 % / 0.5548 % ||T1||/||T2|| : 11.5952 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 | 14 | | 0.971151 | | 5 7 | 2 1 | 15 | | -0.208241 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.023056 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019562 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9117 % Double Excitation Contribution (+/-): 0.2378 % / 0.8505 % ||T1||/||T2|| : 9.5336 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 | 15 | | 0.963891 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.024185 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.029904 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.022031 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021452 | | 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.021142 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3266 % Double Excitation Contribution (+/-): 0.1458 % / 0.5276 % ||T1||/||T2|| : 12.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.962376 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.017304 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.024116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016412 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= 1.694663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707087 19.240822 2 1.269137 34.534966 3 1.694663 46.114137 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.815178490342106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2617 % Double Excitation Contribution (+/-): 0.1835 % / 0.5548 % ||T1||/||T2|| : 11.5952 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 | 14 | | 0.971151 | | 5 7 | 2 1 | 15 | | -0.208241 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.023056 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019562 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9117 % Double Excitation Contribution (+/-): 0.2378 % / 0.8505 % ||T1||/||T2|| : 9.5336 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 | 15 | | 0.963891 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.024185 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.029904 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.022031 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021452 | | 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.021142 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3266 % Double Excitation Contribution (+/-): 0.1458 % / 0.5276 % ||T1||/||T2|| : 12.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.962376 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.017304 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.024116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016412 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= 1.269137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706690 19.230016 2 1.269156 34.535482 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.240686239260356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2673 % Double Excitation Contribution (+/-): 0.1821 % / 0.5506 % ||T1||/||T2|| : 11.6400 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 | 14 | | 0.971329 | | 5 7 | 2 1 | 15 | | -0.207573 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.022903 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019507 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9240 % Double Excitation Contribution (+/-): 0.2353 % / 0.8407 % ||T1||/||T2|| : 9.5884 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 | 15 | | 0.964233 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.023864 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.029561 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.021750 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021161 | | 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.021080 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020746 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706294 19.219225 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706293 19.219214 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.803548750161951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2736 % Double Excitation Contribution (+/-): 0.1806 % / 0.5458 % ||T1||/||T2|| : 11.6902 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 | 14 | | 0.971515 | | 5 7 | 2 1 | 15 | | -0.206877 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.022716 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019446 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017046 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.697150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4149471246 38.5026698434 2 1.4234305735 38.7335162331 3 1.5513972775 42.2156673804 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.094894768003456 @@ 4 2 -197.086411319023824 @@ 4 3 -196.958444615069425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1487 % Double Excitation Contribution : 1.8513 % ||T1||/||T2|| : 7.2811 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 | 10 | | 0.689518 | | 7 6 | 1 1 | 8 | | -0.689518 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011432 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005821 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005822 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.010037 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.010037 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005746 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005746 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006670 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006670 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011432 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.010037 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.010037 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.013496 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011836 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011836 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005821 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005822 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005746 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005746 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006670 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006670 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011836 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.013496 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011836 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007749 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005518 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007749 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007777 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005518 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007749 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007749 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007777 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007777 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007777 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006362 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006493 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006362 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006493 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007834 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024315 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.018202 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024315 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006362 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013647 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014343 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009478 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006475 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007834 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012714 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007834 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006362 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009478 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006475 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012714 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007834 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024315 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013647 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.018202 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024315 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014343 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006265 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007557 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007212 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007212 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.007136 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006860 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006860 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006265 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007557 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007212 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006860 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.007136 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007212 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006860 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007884 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007884 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007884 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007884 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008828 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013084 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013123 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.018029 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010509 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022807 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011386 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006916 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014022 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021892 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012690 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021892 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014022 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.013123 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012690 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011386 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006916 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014022 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.018029 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010509 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008828 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022807 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013084 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014022 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008802 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008558 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007423 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010361 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009712 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.016037 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005807 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008802 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017774 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008558 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010361 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007719 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.016037 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017774 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005807 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010361 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009712 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010361 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007423 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.005443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6473 % Double Excitation Contribution : 4.3527 % ||T1||/||T2|| : 4.6877 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 | 10 | | 0.684069 | | 7 6 | 1 1 | 8 | | 0.684069 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.128668 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.056682 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.056682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3235 % Double Excitation Contribution : 97.6765 % ||T1||/||T2|| : 0.1542 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 | 10 | | 0.103385 | | 7 6 | 1 1 | 8 | | 0.103385 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.909632 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.237924 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.237924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.030486 Printed all double excitations greater than 0.197663 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= 1.551397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.414908 38.501593 2 1.423474 38.734695 3 1.555823 42.336098 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= 1.555823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.414909 38.501642 2 1.423473 38.734679 3 1.555693 42.332570 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= 1.555693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.414909 38.501640 2 1.423473 38.734680 3 1.555697 42.332674 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.954144711656198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1525 % Double Excitation Contribution : 1.8475 % ||T1||/||T2|| : 7.2888 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 | 10 | | 0.689546 | | 7 6 | 1 1 | 8 | | -0.689546 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011429 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005816 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005821 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.010034 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.010034 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005743 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005743 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006669 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006669 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011429 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.010034 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.010034 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.013476 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011833 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011833 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005816 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005821 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005743 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005743 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006669 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006669 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011833 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.013476 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011833 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007744 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005507 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007744 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007775 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005507 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007744 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007744 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007775 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007775 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007775 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006360 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006502 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006360 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006502 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007832 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024285 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.018178 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024285 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006360 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013628 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014330 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009474 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006475 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007832 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012699 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007832 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006360 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009474 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006475 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012699 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007832 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024285 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013628 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.018178 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024285 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014330 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006260 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007554 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007210 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007210 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.007129 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006858 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006858 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006260 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007554 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007210 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006858 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.007129 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007210 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006858 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007879 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007879 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007879 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007879 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008810 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013073 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013112 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.018000 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010507 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022788 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011383 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006916 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014010 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021860 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012688 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021860 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014010 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.013112 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012688 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011383 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006916 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014010 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.018000 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010507 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008810 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022788 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013073 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014010 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008782 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008556 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007396 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010299 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009707 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.015996 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005788 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008782 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017745 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008556 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010299 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007715 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.015996 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017745 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005788 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010299 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009707 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010299 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007396 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.005437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7900 % Double Excitation Contribution : 4.2100 % ||T1||/||T2|| : 4.7700 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 | 10 | | 0.684586 | | 7 6 | 1 1 | 8 | | 0.684586 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.124211 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.055598 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.055598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2100 % Double Excitation Contribution : 97.7900 % ||T1||/||T2|| : 0.1503 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 | 10 | | 0.100654 | | 7 6 | 1 1 | 8 | | 0.100654 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.909098 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.239779 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.239779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.029732 Printed all double excitations greater than 0.197778 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= 1.423473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.414876 38.500736 2 1.423506 38.735568 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.086335918246817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1557 % Double Excitation Contribution : 1.8443 % ||T1||/||T2|| : 7.2952 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 | 10 | | 0.689571 | | 7 6 | 1 1 | 8 | | -0.689571 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011426 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005813 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005820 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.010032 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.010032 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005740 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005740 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006668 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006668 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011426 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.010032 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.010032 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.013456 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011831 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011831 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005813 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005820 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005740 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005740 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006668 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006668 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011831 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.013456 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011831 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007741 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005497 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007741 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007774 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005497 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007741 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007741 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007774 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007774 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007774 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006358 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006508 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006358 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006508 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007830 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024258 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.018162 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024258 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006358 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013615 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014316 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009472 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006475 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007830 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012688 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007830 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006358 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009472 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006475 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012688 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007830 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024258 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013615 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.018162 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024258 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014316 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006256 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007551 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007208 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007208 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.007123 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006856 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006856 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006256 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007551 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007208 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006856 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.007123 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007208 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006856 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007876 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007876 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007876 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007876 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008796 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013064 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013103 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.017977 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010503 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022772 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011379 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006916 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014000 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021835 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012683 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021835 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014000 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.013103 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012683 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011379 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006916 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014000 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.017977 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010503 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008796 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022772 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013064 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014000 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008768 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008555 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007373 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010247 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009704 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.015955 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005775 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008768 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017724 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008555 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010247 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007713 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.015955 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017724 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005775 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010247 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009704 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010247 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007373 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.005432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9043 % Double Excitation Contribution : 4.0957 % ||T1||/||T2|| : 4.8390 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 | 10 | | 0.685010 | | 7 6 | 1 1 | 8 | | 0.685010 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.120534 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.054700 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.054700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040475 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.414876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.414873 38.500647 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 -197.094969093632301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.5006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1557 % Double Excitation Contribution : 1.8443 % ||T1||/||T2|| : 7.2952 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 | 10 | | 0.689571 | | 7 6 | 1 1 | 8 | | -0.689571 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011426 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005813 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005820 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.010032 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.010032 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005740 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005740 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006668 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006668 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011426 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.010032 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.010032 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.013456 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011831 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011831 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005813 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005820 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005740 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005740 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006668 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006668 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011831 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.013456 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011831 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007741 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005497 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007741 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007774 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005497 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007741 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007741 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007774 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007774 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007774 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006358 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006508 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006358 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006508 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007830 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024258 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.018162 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024258 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006358 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013615 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014316 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009472 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006475 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007830 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012688 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007830 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006358 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009472 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006475 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012688 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007830 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024258 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013615 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.018162 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024258 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014316 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006256 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007551 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007208 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007208 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.007123 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006856 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006856 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006256 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007551 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007208 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006856 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.007123 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007208 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006856 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007876 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007876 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007876 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007876 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008796 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013064 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013103 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.017977 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010503 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022772 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011379 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006916 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014000 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021835 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012683 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021835 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014000 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.013103 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012683 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011379 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006916 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014000 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.017977 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010503 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008796 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022772 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013064 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014000 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008768 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008555 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007373 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010247 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009704 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.015955 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005775 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008768 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017724 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008555 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010247 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007713 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.015955 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017724 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005775 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010247 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009704 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010247 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007373 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.005432 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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= 1.655760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3724789135 37.3470510349 2 1.4108115557 38.3901352907 3 1.5050803915 40.9553207995 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.137362979090028 @@ 4 2 -197.099030336847392 @@ 4 3 -197.004761501092901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4817 % Double Excitation Contribution (+/-): 0.1257 % / 0.3926 % ||T1||/||T2|| : 13.8542 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 | 10 | | 0.685057 | | 7 6 | 1 1 | 8 | | 0.685057 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005520 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003556 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003502 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004435 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002928 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002926 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003319 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007045 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002886 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005012 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005015 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004520 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002898 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003381 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005520 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005015 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004520 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005012 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006937 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004145 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003993 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005832 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003556 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003502 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004435 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002928 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002926 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003319 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007045 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002886 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002898 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003381 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005832 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006937 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004145 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003993 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003810 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003810 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003855 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004081 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003855 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004304 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004119 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004511 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004119 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004304 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004511 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012019 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009110 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005676 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007538 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003148 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008379 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006108 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007243 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003153 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004859 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003212 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003365 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002892 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006522 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003874 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003148 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003153 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004859 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003212 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003365 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002892 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006522 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003874 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007538 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008379 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006108 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009110 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012019 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005676 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007243 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003614 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003671 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003548 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003422 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003614 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003671 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003548 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003422 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003869 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003332 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003869 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005721 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003933 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006397 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003215 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006249 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007725 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004853 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009920 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010882 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003245 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005305 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003352 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004306 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011186 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006273 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011186 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006898 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003215 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006249 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006273 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003245 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005305 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003352 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006898 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007725 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004853 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005721 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003933 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009920 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010882 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006397 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004306 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003607 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003737 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005346 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002921 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004319 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004721 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007323 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003607 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007260 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003737 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.007323 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007260 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005346 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004319 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004721 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.002880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2458 % Double Excitation Contribution (+/-): 0.1527 % / 1.6015 % ||T1||/||T2|| : 7.4837 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 | 10 | | -0.690050 | | 7 6 | 1 1 | 8 | | 0.690050 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.091454 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.035749 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.035749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2970 % Double Excitation Contribution (+/-): 0.4342 % / 84.2688 % ||T1||/||T2|| : 0.4250 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 | 10 | | -0.266815 | | 7 6 | 1 1 | 8 | | 0.266815 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.849760 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.217813 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.217813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.078223 Printed all double excitations greater than 0.184068 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= 1.505080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.372445 37.346123 2 1.410935 38.393484 3 1.509820 41.084287 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= 1.509820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.372447 37.346191 2 1.410932 38.393426 3 1.509676 41.080384 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= 1.509676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.372447 37.346189 2 1.410933 38.393427 3 1.509681 41.080502 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.000161166209722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4828 % Double Excitation Contribution (+/-): 0.1254 % / 0.3918 % ||T1||/||T2|| : 13.8688 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 | 10 | | 0.685076 | | 7 6 | 1 1 | 8 | | 0.685076 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005518 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003548 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003500 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004423 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002926 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002924 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003319 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007032 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002884 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005010 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005008 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004518 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002896 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003380 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005518 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005008 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004518 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005010 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006928 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004142 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003992 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005830 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003548 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003500 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004423 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002926 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002924 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003319 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007032 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002884 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002896 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003380 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005830 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006928 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004142 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003992 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003807 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003807 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003853 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004079 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003853 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004297 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004105 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004507 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004105 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004297 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004507 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012007 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009100 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005673 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007529 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003147 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008360 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006099 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007237 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003152 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004856 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003206 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003365 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002888 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006515 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003873 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003147 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003152 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004856 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003206 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003365 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002888 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006515 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003873 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007529 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008360 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006099 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009100 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012007 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005673 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007237 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003611 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003669 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003547 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003421 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003611 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003669 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003547 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003421 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003866 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003330 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003866 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005711 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003926 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006391 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003211 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006242 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007713 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004849 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009909 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010872 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003243 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005302 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003351 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004300 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011172 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006269 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011172 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006892 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003211 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006242 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006269 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003243 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005302 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003351 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006892 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007713 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004849 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005711 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003926 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009909 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010872 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006391 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004300 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003598 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003734 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005324 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002918 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004314 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004710 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007309 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003598 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007247 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003734 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.007309 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007247 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005324 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004314 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004710 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3464 % Double Excitation Contribution (+/-): 0.1522 % / 1.5014 % ||T1||/||T2|| : 7.7120 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 | 10 | | -0.690403 | | 7 6 | 1 1 | 8 | | 0.690403 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.086889 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.034650 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.034650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2820 % Double Excitation Contribution (+/-): 0.4375 % / 85.2804 % ||T1||/||T2|| : 0.4082 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 | 10 | | -0.257454 | | 7 6 | 1 1 | 8 | | 0.257454 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.853787 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.220953 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.220953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.075583 Printed all double excitations greater than 0.185168 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= 1.410933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.372425 37.345588 2 1.410997 38.395186 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.098844719643211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4835 % Double Excitation Contribution (+/-): 0.1252 % / 0.3913 % ||T1||/||T2|| : 13.8788 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 | 10 | | 0.685090 | | 7 6 | 1 1 | 8 | | 0.685090 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005517 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003545 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003497 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004410 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002925 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002924 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003318 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007024 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002884 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005010 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005005 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004517 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002895 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003380 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005517 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005005 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004517 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005010 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006918 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004139 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003991 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005829 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003545 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003497 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004410 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002925 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002924 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003318 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007024 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002884 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002895 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003380 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005829 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006918 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004139 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003991 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003806 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003806 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003853 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004079 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003853 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004291 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004096 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004506 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004096 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004291 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004506 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011996 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009093 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005673 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007521 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003146 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008346 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006093 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007232 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003153 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004855 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003201 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003365 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002885 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006511 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003146 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003153 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004855 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003201 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003365 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002885 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006511 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007521 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008346 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006093 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009093 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011996 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005673 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007232 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003609 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003668 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003546 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003420 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003609 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003668 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003546 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003420 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003865 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003329 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003865 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005703 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003921 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006388 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003209 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006239 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007704 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004848 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009903 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010866 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003243 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005301 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003351 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004297 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011162 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006269 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011162 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006888 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003209 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006239 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006269 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003243 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005301 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003351 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006888 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007704 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004848 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005703 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003921 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009903 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010866 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006388 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004297 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003592 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003734 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005303 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002919 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004314 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004701 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007294 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003592 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007240 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003734 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.007294 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007240 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005303 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004314 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004701 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.002875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4035 % Double Excitation Contribution (+/-): 0.1519 % / 1.4446 % ||T1||/||T2|| : 7.8510 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 | 10 | | -0.690614 | | 7 6 | 1 1 | 8 | | 0.690614 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.084191 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.034001 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.034001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.025270 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.372425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.372406 37.345070 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.137435787515784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4835 % Double Excitation Contribution (+/-): 0.1252 % / 0.3913 % ||T1||/||T2|| : 13.8788 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 | 10 | | 0.685090 | | 7 6 | 1 1 | 8 | | 0.685090 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005517 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003545 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003497 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004410 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002925 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002924 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003318 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007024 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002884 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005010 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005005 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004517 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002895 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003380 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005517 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005005 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004517 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005010 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006918 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004139 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003991 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005829 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003545 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003497 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004410 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002925 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002924 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003318 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007024 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002884 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002895 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003380 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005829 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006918 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004139 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003991 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003806 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003806 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003853 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004079 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003853 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004291 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004096 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004506 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004096 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004291 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004506 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011996 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009093 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005673 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007521 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003146 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008346 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006093 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007232 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003153 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004855 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003201 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003365 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002885 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006511 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003146 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003153 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004855 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003201 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003365 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002885 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006511 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007521 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008346 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006093 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009093 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011996 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005673 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007232 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003609 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003668 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003546 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003420 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003609 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003668 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003546 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003420 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003865 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003329 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003865 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005703 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003921 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006388 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003209 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006239 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007704 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004848 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009903 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010866 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003243 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005301 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003351 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004297 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011162 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006269 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011162 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006888 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003209 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006239 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006269 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003243 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005301 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003351 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006888 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007704 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004848 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005703 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003921 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009903 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010866 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006388 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004297 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003592 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003734 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005303 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002919 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004314 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004701 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007294 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003592 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007240 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003734 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.007294 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007240 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005303 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004314 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004701 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.002875 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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= 1.323716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2112029864 32.9585098201 2 1.2736199187 34.6569609445 3 1.3246836010 36.0464744245 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.298638906139388 @@ 5 2 -197.236221973900342 @@ 5 3 -197.185158291533128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9969 % Double Excitation Contribution : 2.0031 % ||T1||/||T2|| : 6.9944 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 | 22 | | 0.697850 | | 3 7 | 1 1 | 24 | | -0.697850 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.044107 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.044107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4054 % Double Excitation Contribution : 2.5946 % ||T1||/||T2|| : 6.1271 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 | 22 | | 0.337112 | | 3 7 | 1 1 | 24 | | 0.337112 | | 5 1 | 1 2 | 7 | | 0.846477 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042520 | | 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.034667 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.065910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2833 % Double Excitation Contribution : 2.7167 % ||T1||/||T2|| : 5.9840 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 | 22 | | 0.592610 | | 3 7 | 1 1 | 24 | | 0.592610 | | 5 1 | 1 2 | 7 | | -0.484510 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.038651 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039769 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032965 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= 1.324684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.211203 32.958519 2 1.273621 34.656986 3 1.324684 36.046490 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.185157726858023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9969 % Double Excitation Contribution : 2.0031 % ||T1||/||T2|| : 6.9944 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 | 22 | | 0.697850 | | 3 7 | 1 1 | 24 | | -0.697850 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.044107 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.044107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4054 % Double Excitation Contribution : 2.5946 % ||T1||/||T2|| : 6.1271 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 | 22 | | 0.337114 | | 3 7 | 1 1 | 24 | | 0.337114 | | 5 1 | 1 2 | 7 | | 0.846475 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042520 | | 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.034667 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.065910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2832 % Double Excitation Contribution : 2.7168 % ||T1||/||T2|| : 5.9840 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 | 22 | | 0.592606 | | 3 7 | 1 1 | 24 | | 0.592606 | | 5 1 | 1 2 | 7 | | -0.484518 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.038652 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039768 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032965 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= 1.273621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.211195 32.958280 2 1.273586 34.656028 Converged root to diff. 0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.236256257390522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9982 % Double Excitation Contribution : 2.0018 % ||T1||/||T2|| : 6.9969 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 | 22 | | 0.697856 | | 3 7 | 1 1 | 24 | | -0.697856 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.044089 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.044089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197988 Printed all double excitations greater than 0.028297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4075 % Double Excitation Contribution : 2.5925 % ||T1||/||T2|| : 6.1297 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 | 22 | | 0.337114 | | 3 7 | 1 1 | 24 | | 0.337114 | | 5 1 | 1 2 | 7 | | 0.846493 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042500 | | 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.034653 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.065883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032202 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.211195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.211184 32.958003 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.298657528856836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0001 % Double Excitation Contribution : 1.9999 % ||T1||/||T2|| : 7.0002 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 | 22 | | 0.697865 | | 3 7 | 1 1 | 24 | | -0.697865 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.044065 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.044065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197990 Printed all double excitations greater than 0.028283 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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= 1.203362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1149827547 30.3402241261 2 1.1700665148 31.8391294847 3 1.2065383785 32.8315793802 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.394859137854326 @@ 5 2 -197.339775377799469 @@ 5 3 -197.303303514119762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5172 % Double Excitation Contribution (+/-): 0.1461 % / 0.3367 % ||T1||/||T2|| : 14.3569 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 | 22 | | 0.684728 | | 3 7 | 1 1 | 24 | | 0.684728 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015369 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4103 % Double Excitation Contribution (+/-): 0.1531 % / 0.4366 % ||T1||/||T2|| : 12.9838 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 | 22 | | -0.700069 | | 3 7 | 1 1 | 24 | | 0.700069 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.015442 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016649 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.015442 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2311 % Double Excitation Contribution (+/-): 0.2094 % / 0.5595 % ||T1||/||T2|| : 11.3604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.959533 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.018575 | | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.018277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017537 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= 1.206538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114984 30.340270 2 1.170068 31.839173 3 1.206542 32.831682 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.303299758783254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5172 % Double Excitation Contribution (+/-): 0.1461 % / 0.3367 % ||T1||/||T2|| : 14.3569 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 | 22 | | 0.684728 | | 3 7 | 1 1 | 24 | | 0.684728 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015369 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4103 % Double Excitation Contribution (+/-): 0.1531 % / 0.4366 % ||T1||/||T2|| : 12.9838 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 | 22 | | -0.700069 | | 3 7 | 1 1 | 24 | | 0.700069 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.015442 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016649 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.015442 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2311 % Double Excitation Contribution (+/-): 0.2094 % / 0.5595 % ||T1||/||T2|| : 11.3604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.959533 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.018575 | | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.018277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017537 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= 1.170068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114965 30.339751 2 1.170062 31.839011 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.339779715462896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5172 % Double Excitation Contribution (+/-): 0.1461 % / 0.3367 % ||T1||/||T2|| : 14.3569 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 | 22 | | 0.684728 | | 3 7 | 1 1 | 24 | | 0.684728 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015369 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4106 % Double Excitation Contribution (+/-): 0.1530 % / 0.4364 % ||T1||/||T2|| : 12.9868 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 | 22 | | -0.700072 | | 3 7 | 1 1 | 24 | | 0.700072 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.015441 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016640 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.015441 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015355 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.114965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114962 30.339659 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.394879890243772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5177 % Double Excitation Contribution (+/-): 0.1459 % / 0.3363 % ||T1||/||T2|| : 14.3649 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 | 22 | | 0.684735 | | 3 7 | 1 1 | 24 | | 0.684735 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015355 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013889 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.411765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1857130652 32.2648937809 2 1.3366530940 36.3721808960 3 1.4129668343 38.4487834032 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.324128827335841 @@ 6 2 -197.173188798581975 @@ 6 3 -197.096875058303681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8849 % Double Excitation Contribution : 3.1151 % ||T1||/||T2|| : 5.5769 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 | 14 | | 0.960067 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045038 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.052256 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.050806 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.035571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7720 % Double Excitation Contribution : 4.2280 % ||T1||/||T2|| : 4.7594 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 | 5 | | 0.930119 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.051640 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.043347 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063380 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.077245 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055350 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.055322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.195726 Printed all double excitations greater than 0.041124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8294 % Double Excitation Contribution : 3.1706 % ||T1||/||T2|| : 5.5263 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 | 15 | | 0.958155 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.057137 | | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.037415 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.040896 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.040491 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035612 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= 1.412967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.185714 32.264917 2 1.336654 36.372216 3 1.412967 38.448801 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.096874429804643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8849 % Double Excitation Contribution : 3.1151 % ||T1||/||T2|| : 5.5769 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 | 14 | | 0.960066 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045038 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.052256 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.050806 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.035571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7720 % Double Excitation Contribution : 4.2280 % ||T1||/||T2|| : 4.7594 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 | 5 | | 0.930118 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.051640 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.043347 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063380 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.077245 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055350 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.055322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.195726 Printed all double excitations greater than 0.041124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8294 % Double Excitation Contribution : 3.1706 % ||T1||/||T2|| : 5.5263 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 | 15 | | 0.958154 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.057137 | | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.037415 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.040896 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.040492 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035612 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= 1.336654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.185670 32.263725 2 1.336593 36.370557 Converged root to diff. 0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.173248491955633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8902 % Double Excitation Contribution : 3.1098 % ||T1||/||T2|| : 5.5818 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 | 14 | | 0.960097 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045000 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.052161 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.050766 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.035536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196866 Printed all double excitations greater than 0.035269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7811 % Double Excitation Contribution : 4.2189 % ||T1||/||T2|| : 4.7648 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 | 5 | | 0.930183 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.051592 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.043267 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063338 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.077093 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055213 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.055246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.195736 Printed all double excitations greater than 0.041080 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.185670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.185589 32.261529 Converged root to diff. 0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.324252497119318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9005 % Double Excitation Contribution : 3.0995 % ||T1||/||T2|| : 5.5913 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 | 14 | | 0.960147 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.044932 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.051948 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.050711 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.035480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035211 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.370536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1765657662 32.0159831114 2 1.2759840344 34.7212918049 3 1.3719036685 37.3313978238 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.333276126409771 @@ 6 2 -197.233857858208012 @@ 6 3 -197.137938224030165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2376 % Double Excitation Contribution (+/-): 0.1519 % / 0.6105 % ||T1||/||T2|| : 11.4090 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 | 14 | | 0.956852 | | 5 2 | 1 1 | 5 | | 0.274264 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.021897 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018072 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8484 % Double Excitation Contribution (+/-): 0.2535 % / 0.8981 % ||T1||/||T2|| : 9.2648 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 | 14 | | -0.243257 | | 1 6 | 2 1 | 15 | | 0.347078 | | 5 2 | 1 1 | 5 | | 0.872216 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029025 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.041486 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024120 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.023062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0179 % Double Excitation Contribution (+/-): 0.2462 % / 0.7359 % ||T1||/||T2|| : 10.0409 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 | 15 | | 0.916256 | | 5 2 | 1 1 | 5 | | -0.287398 | | 5 2 | 2 1 | 6 | | 0.209810 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.033290 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.023401 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.020313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019820 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= 1.371904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.176567 32.016024 2 1.275986 34.721347 3 1.371905 37.331435 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.137936856035708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2376 % Double Excitation Contribution (+/-): 0.1519 % / 0.6105 % ||T1||/||T2|| : 11.4090 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 | 14 | | 0.956852 | | 5 2 | 1 1 | 5 | | 0.274262 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.021897 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018072 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8484 % Double Excitation Contribution (+/-): 0.2535 % / 0.8981 % ||T1||/||T2|| : 9.2648 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 | 14 | | -0.243255 | | 1 6 | 2 1 | 15 | | 0.347082 | | 5 2 | 1 1 | 5 | | 0.872215 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029024 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.041486 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024120 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.023062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0179 % Double Excitation Contribution (+/-): 0.2462 % / 0.7359 % ||T1||/||T2|| : 10.0409 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 | 15 | | 0.916254 | | 5 2 | 1 1 | 5 | | -0.287402 | | 5 2 | 2 1 | 6 | | 0.209811 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.033290 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.023402 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.020313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019820 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= 1.275986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.176506 32.014364 2 1.275919 34.719523 Converged root to diff. 0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.233922874352885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2389 % Double Excitation Contribution (+/-): 0.1516 % / 0.6095 % ||T1||/||T2|| : 11.4184 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 | 14 | | 0.956848 | | 5 2 | 1 1 | 5 | | 0.274301 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.017451 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.021877 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018056 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8516 % Double Excitation Contribution (+/-): 0.2528 % / 0.8956 % ||T1||/||T2|| : 9.2777 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 | 14 | | -0.243350 | | 1 6 | 2 1 | 15 | | 0.347046 | | 5 2 | 1 1 | 5 | | 0.872240 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.028996 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.041388 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024055 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021433 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.176506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.176449 32.012802 Converged root to diff. 0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.333393036566349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2404 % Double Excitation Contribution (+/-): 0.1514 % / 0.6082 % ||T1||/||T2|| : 11.4302 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 | 14 | | 0.956854 | | 5 2 | 1 1 | 5 | | 0.274313 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.017440 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.021851 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018035 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017431 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.411765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1857130652 32.2648937809 2 1.3366530940 36.3721808960 3 1.4129668343 38.4487834032 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.324128827335841 @@ 7 2 -197.173188798582004 @@ 7 3 -197.096875058303709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8849 % Double Excitation Contribution : 3.1151 % ||T1||/||T2|| : 5.5769 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 | 15 | | 0.960067 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.052256 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045038 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.035571 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.050806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7720 % Double Excitation Contribution : 4.2280 % ||T1||/||T2|| : 4.7594 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 | 6 | | 0.930119 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.051640 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.043347 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063380 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.077245 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055350 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.055322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.195726 Printed all double excitations greater than 0.041124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8294 % Double Excitation Contribution : 3.1706 % ||T1||/||T2|| : 5.5263 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 | 16 | | 0.958155 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.057137 | | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.037415 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.040491 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.040896 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035612 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= 1.412967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.185714 32.264917 2 1.336654 36.372216 3 1.412967 38.448801 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.096874429804643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8849 % Double Excitation Contribution : 3.1151 % ||T1||/||T2|| : 5.5769 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 | 15 | | 0.960066 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.052256 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045038 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.035571 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.050806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7720 % Double Excitation Contribution : 4.2280 % ||T1||/||T2|| : 4.7594 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 | 6 | | 0.930118 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.051640 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.043347 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063380 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.077245 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055350 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.055322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.195726 Printed all double excitations greater than 0.041124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8294 % Double Excitation Contribution : 3.1706 % ||T1||/||T2|| : 5.5263 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 | 16 | | 0.958154 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.057137 | | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.037415 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.040492 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.040896 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035612 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= 1.336654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.185670 32.263725 2 1.336593 36.370557 Converged root to diff. 0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.173248491955633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8902 % Double Excitation Contribution : 3.1098 % ||T1||/||T2|| : 5.5818 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 | 15 | | 0.960097 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.052161 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045000 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.035536 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.050766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196866 Printed all double excitations greater than 0.035269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7811 % Double Excitation Contribution : 4.2189 % ||T1||/||T2|| : 4.7648 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 | 6 | | 0.930183 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.051592 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.043267 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063338 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.077093 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055213 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.055246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.195736 Printed all double excitations greater than 0.041080 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.185670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.185589 32.261529 Converged root to diff. 0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.324252497119318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9005 % Double Excitation Contribution : 3.0995 % ||T1||/||T2|| : 5.5913 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 | 15 | | 0.960147 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.051948 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.044932 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.035480 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.050711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035211 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.370536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1765657662 32.0159831114 2 1.2759840344 34.7212918049 3 1.3719036685 37.3313978238 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.333276126409771 @@ 7 2 -197.233857858208012 @@ 7 3 -197.137938224030165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2376 % Double Excitation Contribution (+/-): 0.1519 % / 0.6105 % ||T1||/||T2|| : 11.4090 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 | 15 | | 0.956852 | | 5 3 | 1 1 | 6 | | 0.274264 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018021 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018072 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.021897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8484 % Double Excitation Contribution (+/-): 0.2535 % / 0.8981 % ||T1||/||T2|| : 9.2648 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 | 15 | | -0.243257 | | 1 7 | 2 1 | 16 | | 0.347078 | | 5 3 | 1 1 | 6 | | 0.872216 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029025 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.041486 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.023062 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0179 % Double Excitation Contribution (+/-): 0.2462 % / 0.7359 % ||T1||/||T2|| : 10.0409 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 | 16 | | 0.916256 | | 5 3 | 1 1 | 6 | | -0.287398 | | 5 3 | 2 1 | 7 | | 0.209810 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.033290 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.023401 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.020313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019820 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= 1.371904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.176567 32.016024 2 1.275986 34.721347 3 1.371905 37.331435 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.137936856035708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2376 % Double Excitation Contribution (+/-): 0.1519 % / 0.6105 % ||T1||/||T2|| : 11.4090 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 | 15 | | 0.956852 | | 5 3 | 1 1 | 6 | | 0.274262 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018021 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018072 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.021897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8484 % Double Excitation Contribution (+/-): 0.2535 % / 0.8981 % ||T1||/||T2|| : 9.2648 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 | 15 | | -0.243255 | | 1 7 | 2 1 | 16 | | 0.347082 | | 5 3 | 1 1 | 6 | | 0.872215 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029024 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.041486 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.023062 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0179 % Double Excitation Contribution (+/-): 0.2462 % / 0.7359 % ||T1||/||T2|| : 10.0409 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 | 16 | | 0.916254 | | 5 3 | 1 1 | 6 | | -0.287402 | | 5 3 | 2 1 | 7 | | 0.209811 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.033290 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.023402 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.020313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019820 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= 1.275986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.176506 32.014364 2 1.275919 34.719523 Converged root to diff. 0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.233922874352885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2389 % Double Excitation Contribution (+/-): 0.1516 % / 0.6095 % ||T1||/||T2|| : 11.4184 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 | 15 | | 0.956848 | | 5 3 | 1 1 | 6 | | 0.274301 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.017451 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018008 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018056 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.021877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8516 % Double Excitation Contribution (+/-): 0.2528 % / 0.8956 % ||T1||/||T2|| : 9.2777 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 | 15 | | -0.243350 | | 1 7 | 2 1 | 16 | | 0.347046 | | 5 3 | 1 1 | 6 | | 0.872240 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.028996 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.041388 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022979 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021433 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.176506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.176449 32.012802 Converged root to diff. 0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.333393036566349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2404 % Double Excitation Contribution (+/-): 0.1514 % / 0.6082 % ||T1||/||T2|| : 11.4302 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 | 15 | | 0.956854 | | 5 3 | 1 1 | 6 | | 0.274313 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.017440 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017992 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018035 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.021851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017431 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 2.000352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2075574703 32.8593102801 2 1.2113690595 32.9630288993 3 1.9739275786 53.7133017426 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.302284422266467 @@ 8 2 -197.298472833029223 @@ 8 3 -196.535914314021682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0779 % Double Excitation Contribution : 1.9221 % ||T1||/||T2|| : 7.1432 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 | 10 | | -0.697563 | | 3 6 | 1 1 | 8 | | 0.697563 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014777 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014777 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009371 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.009371 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007574 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012616 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012616 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009074 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009074 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007574 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.013148 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024747 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024747 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017371 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017371 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009788 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.009788 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013148 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016985 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013098 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006161 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007562 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013098 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016985 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007562 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006161 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013795 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013795 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006669 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006669 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.007009 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.022857 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.020493 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010106 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.007009 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020493 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.022857 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.008001 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006425 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.008001 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012942 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012942 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006425 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013987 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011468 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013987 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011468 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010106 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008448 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008448 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006811 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.009680 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.006523 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.007269 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011508 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009948 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006197 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009948 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011720 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011761 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011720 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007600 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008247 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007412 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007591 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006625 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007591 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006625 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007773 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007882 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008886 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007882 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008896 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.009397 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006527 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.008961 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006428 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008896 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006582 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006718 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006582 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006718 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006811 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.009680 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007269 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.006523 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011508 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006197 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009948 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009948 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011761 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011720 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011720 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007600 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007591 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006625 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.008247 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007412 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007591 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006625 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007773 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008886 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007882 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007882 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006582 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.009397 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.008961 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006582 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006527 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006428 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006718 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008896 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008896 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006718 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023343 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015713 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016827 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007009 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018077 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008009 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007074 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006093 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012247 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008001 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.007009 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007074 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006093 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012247 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008001 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016827 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018077 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015713 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.023343 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.008009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.005546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9729 % Double Excitation Contribution : 2.0271 % ||T1||/||T2|| : 6.9520 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 | 10 | | 0.697744 | | 3 6 | 1 1 | 8 | | 0.697745 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014717 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.014717 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009686 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.009686 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007630 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012509 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012509 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009393 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009393 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007630 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.013349 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024966 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.024966 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017869 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.017869 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009929 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.009929 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013349 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017573 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013427 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005972 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007776 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013427 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017573 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007776 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005972 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014334 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014334 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006824 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006824 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.027731 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.021705 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011112 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.021705 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.027731 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.007084 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.006524 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.006524 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.007084 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014091 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011189 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014091 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011189 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011112 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008651 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008651 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006949 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.007093 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.005892 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.006345 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011322 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009848 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005850 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009768 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008586 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011308 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011573 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007428 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008591 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007296 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007558 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006532 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006405 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007696 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007852 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007616 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008832 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.016021 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010964 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.015327 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.011146 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006338 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006603 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006949 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.007093 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.005892 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.006345 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011322 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005850 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009768 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009848 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011309 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011573 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008586 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007428 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.008591 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007296 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007558 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006532 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006405 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007852 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007616 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007696 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006338 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.016021 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.015327 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010964 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.011146 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006603 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008832 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023974 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021318 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015195 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006959 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018037 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007711 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007266 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006129 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012410 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007919 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006959 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007266 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006129 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012410 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007919 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.015195 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018037 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021318 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.023974 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.005695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6102 % Double Excitation Contribution : 94.3898 % ||T1||/||T2|| : 0.2438 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 | 5 | | 0.165856 | | 7 2 | 1 1 | 3 | | -0.165785 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.456739 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.458256 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.456751 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.458234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.047372 Printed all double excitations greater than 0.194309 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= 1.973928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.207549 32.859090 2 1.211362 32.962826 3 1.974761 53.735971 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= 1.974761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.207550 32.859101 2 1.211362 32.962837 3 1.974739 53.735375 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.535103129153129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0788 % Double Excitation Contribution : 1.9212 % ||T1||/||T2|| : 7.1449 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 | 10 | | -0.697566 | | 3 6 | 1 1 | 8 | | 0.697568 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014773 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014773 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009367 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.009367 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007574 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012615 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012615 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009073 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009073 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007574 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.013142 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024741 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024741 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017365 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017365 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009784 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.009784 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013142 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016983 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013095 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006157 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007559 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013095 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016983 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007559 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006157 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013791 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013791 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006665 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006665 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.007008 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.022851 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.020488 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010103 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.007008 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020488 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.022851 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.008001 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006418 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.008001 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012934 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012934 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006418 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013985 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011466 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013985 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011466 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010104 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008446 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008446 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006810 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.009673 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.006520 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.007265 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011507 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009947 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006196 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009947 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011719 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011757 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011719 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007599 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008246 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007411 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007591 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006624 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007591 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006624 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007771 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007881 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008884 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007881 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008896 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.009384 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006526 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.008952 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006426 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008896 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006581 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006717 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006581 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006717 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006810 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.009672 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007265 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.006520 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011508 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006196 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009947 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009947 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011757 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011719 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011719 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007599 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007591 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006624 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.008246 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007411 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007591 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006624 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007771 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008884 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007881 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007881 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006581 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.009384 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.008952 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006581 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006525 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006426 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006717 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008896 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008896 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006717 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023339 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015709 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016822 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007008 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018072 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008008 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007071 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006093 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012245 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008001 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.007008 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007071 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006093 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012245 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008001 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016822 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018072 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015708 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.023339 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.008008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.005544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9738 % Double Excitation Contribution : 2.0262 % ||T1||/||T2|| : 6.9537 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 | 10 | | 0.697745 | | 3 6 | 1 1 | 8 | | 0.697752 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014713 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.014713 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009681 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.009681 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007630 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012508 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012508 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009391 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009390 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007630 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.013343 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024960 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.024960 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017863 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.017862 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009925 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.009925 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013344 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017570 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013424 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005968 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007773 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013424 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017570 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007773 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005968 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014330 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014330 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006820 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006820 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.027724 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.021699 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011109 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.021699 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.027724 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.007075 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.006515 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.006515 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.007075 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014089 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011187 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014089 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011187 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011109 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008648 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008648 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006947 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.007082 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.005887 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.006344 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011321 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009847 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005848 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009767 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008585 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011304 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011572 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007427 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008590 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007295 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007557 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006531 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006401 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007696 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007849 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007615 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008832 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.016014 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010963 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.015320 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.011143 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006338 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006602 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006947 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.007083 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.005887 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.006344 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011321 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005849 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009767 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009847 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011304 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011572 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008585 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007427 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.008590 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007295 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007557 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006531 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006401 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007849 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007615 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007696 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006338 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.016013 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.015321 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010963 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.011144 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006603 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008832 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023968 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021313 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015192 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006958 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018032 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007709 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007263 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006129 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012407 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007918 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006958 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007263 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006129 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012407 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007918 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.015192 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018032 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021313 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.023967 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197963 Printed all double excitations greater than 0.005694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4272 % Double Excitation Contribution : 93.5728 % ||T1||/||T2|| : 0.2621 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 | 5 | | 0.177691 | | 7 2 | 1 1 | 3 | | -0.177724 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.465180 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.443614 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.465185 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.443592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.050704 Printed all double excitations greater than 0.193466 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= 1.211362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.207365 32.854060 2 1.211182 32.957949 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= 1.211182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.207364 32.854058 2 1.211182 32.957948 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 -197.298659557113211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1005 % Double Excitation Contribution : 1.8995 % ||T1||/||T2|| : 7.1865 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 | 10 | | -0.697670 | | 3 6 | 1 1 | 8 | | 0.697670 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014711 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014711 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009294 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.009294 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007574 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012593 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012593 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009058 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009058 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007574 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.012969 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024623 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024623 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017250 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017250 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009659 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.009659 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.012969 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016919 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013039 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006054 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007463 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013039 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016919 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007463 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006054 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013729 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013729 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006598 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006598 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006996 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.022662 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.020326 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010079 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006996 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020326 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.022662 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007987 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006209 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007987 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012699 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012699 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006209 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013953 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011434 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013953 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011434 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010079 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008426 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008426 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006782 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.009503 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.006448 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.007196 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011489 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009934 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006159 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009934 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011705 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011631 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011705 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007583 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008201 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007399 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007578 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006612 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007578 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006612 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007693 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007874 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008789 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007874 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008886 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.009104 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006447 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.008723 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006362 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008886 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006551 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006707 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006551 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006707 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006782 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.009503 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007196 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.006448 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011489 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006159 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009934 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009934 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011631 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011705 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011705 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007583 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007578 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006612 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.008201 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007399 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007578 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006612 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007693 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008789 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007874 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007874 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006551 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.009104 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.008723 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006551 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006447 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006362 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006707 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008886 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008886 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006707 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023190 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015601 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016700 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006996 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017936 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007996 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007008 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006095 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012174 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007987 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006996 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007008 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006095 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012174 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007987 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016700 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.017936 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015601 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.023190 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.007996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.005513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0003 % Double Excitation Contribution : 1.9997 % ||T1||/||T2|| : 7.0005 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 | 10 | | 0.697865 | | 3 6 | 1 1 | 8 | | 0.697865 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014648 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.014648 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009598 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.009598 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007629 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012487 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012487 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009371 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009371 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007629 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.013175 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024839 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.024839 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017745 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.017745 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009804 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.009804 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013175 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017509 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013370 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005857 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007674 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013370 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017509 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007674 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005857 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014265 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014265 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006747 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006747 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.027521 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.021524 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011078 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.021524 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.027521 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006849 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.006303 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.006303 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.006849 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014055 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011158 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014055 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011158 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011078 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008627 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008627 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006919 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.006852 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.005776 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.006341 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011302 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009833 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005809 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009751 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008578 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011180 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011556 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007412 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008539 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007276 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007544 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006519 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006272 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007683 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007761 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007601 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008815 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.015562 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010854 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.014906 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.011027 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006313 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006593 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006919 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.006852 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.005776 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.006341 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011302 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005809 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009751 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009833 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011180 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011556 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008578 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007412 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.008539 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007276 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007544 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006519 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006272 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007761 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007601 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007683 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006313 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.015562 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.014906 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010854 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.011027 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006593 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008815 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023817 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021186 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015101 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006946 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017906 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007706 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007198 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006130 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012336 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007904 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006946 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007198 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006130 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012336 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007904 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.015101 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017906 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021186 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.023817 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.197990 Printed all double excitations greater than 0.005656 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.207364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.207363 32.854021 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.302478812989932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1005 % Double Excitation Contribution : 1.8995 % ||T1||/||T2|| : 7.1865 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 | 10 | | -0.697670 | | 3 6 | 1 1 | 8 | | 0.697670 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014711 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014711 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009294 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.009294 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007574 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012593 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012593 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009058 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009058 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007574 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.012969 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024623 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024623 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017250 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017250 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009659 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.009659 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.012969 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016919 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013039 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006054 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007463 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013039 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016919 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007463 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006054 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013729 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013729 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006598 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006598 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006996 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.022662 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.020326 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010079 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006996 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020326 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.022662 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007987 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006209 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007987 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012699 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012699 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006209 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013953 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011434 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013953 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011434 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010079 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008426 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008426 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006782 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.009503 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.006448 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.007196 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011489 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009934 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006159 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009934 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011705 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011631 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011705 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007583 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008201 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007399 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007578 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006612 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007578 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006612 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007693 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007874 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008789 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007874 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008886 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.009104 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006447 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.008723 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006362 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008886 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006551 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006707 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006551 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006707 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006782 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.009503 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007196 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.006448 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011489 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006159 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009934 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009934 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011631 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011705 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011705 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007583 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007578 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006612 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.008201 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007399 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007578 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006612 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007693 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008789 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007874 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007874 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006551 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.009104 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.008723 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006551 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006447 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006362 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006707 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008886 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008886 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006707 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023190 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015601 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016700 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006996 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017936 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007996 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007008 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006095 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012174 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007987 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006996 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007008 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006095 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012174 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007987 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016700 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.017936 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015601 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.023190 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.007996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.005513 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.976590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1702488327 31.8440906086 2 1.2081238572 32.8747224521 3 1.9502737456 53.0696482051 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.339593059846464 @@ 8 2 -197.301718035351200 @@ 8 3 -196.559568147011078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4028 % Double Excitation Contribution (+/-): 0.1552 % / 0.4420 % ||T1||/||T2|| : 12.9015 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 | 10 | | 0.700012 | | 3 6 | 1 1 | 8 | | 0.700012 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.007251 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007251 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003663 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004344 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003663 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004344 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003772 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006169 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006169 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003425 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004301 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003425 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004301 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003772 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005016 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006257 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012281 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012281 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007712 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007950 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007712 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007950 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004774 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004774 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.005016 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006257 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008298 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006161 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003749 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003850 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004121 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006161 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008298 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003850 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006919 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006919 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003657 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003657 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010629 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006954 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004018 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004841 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006954 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010629 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.007613 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005337 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005337 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010705 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007613 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006876 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005149 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005602 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005251 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006876 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005149 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005602 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004841 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003727 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003727 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003908 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003550 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.006617 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.004446 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003905 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011300 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003349 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005608 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004985 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005840 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004722 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005815 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008466 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004786 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003541 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004183 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003731 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003721 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003806 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003351 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003808 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003736 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004357 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004017 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004455 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003269 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004249 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003240 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005324 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004469 | | 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003238 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003368 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003908 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003550 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006617 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003905 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011300 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004446 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003349 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005608 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005840 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004722 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004985 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008466 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004786 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003541 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004183 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005815 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003731 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003806 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003351 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003721 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003808 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004357 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004017 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003736 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.004455 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004249 | | 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003238 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003269 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003240 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004469 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003368 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004121 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003749 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012618 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008133 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005251 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010705 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008068 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003507 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005445 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004018 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003968 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003708 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003161 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006401 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003988 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003507 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003708 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003161 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006401 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003988 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008068 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005445 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008133 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012618 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.003091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2934 % Double Excitation Contribution (+/-): 0.1934 % / 0.5132 % ||T1||/||T2|| : 11.8546 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 | 10 | | 0.701809 | | 3 6 | 1 1 | 8 | | -0.701810 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.007362 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007362 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003980 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004703 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003980 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004703 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003856 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006243 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006243 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003667 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004632 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003667 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004632 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003856 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005104 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006612 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012591 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012591 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008225 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008573 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008225 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008574 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004985 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004985 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.005104 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.006612 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008698 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006414 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003703 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004082 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004351 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006414 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008698 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004082 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007274 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007274 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003980 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003980 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003542 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013271 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007627 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004852 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005506 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003542 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007627 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003671 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013271 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004020 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008322 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004020 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011682 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.008322 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007035 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005562 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005561 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005410 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007035 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005562 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005561 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005506 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003993 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003993 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003855 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003585 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.006876 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003965 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003890 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011522 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005803 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004956 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005964 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004956 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004371 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009217 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005037 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003882 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004371 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003779 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003796 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003538 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003880 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004231 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003880 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.009147 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.008419 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006311 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005476 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.009846 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.008342 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006834 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005882 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003855 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003585 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006876 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003890 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011522 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003965 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005803 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005964 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004956 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004956 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009217 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005037 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003882 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004371 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004371 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003779 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003796 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003538 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004231 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003880 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003880 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.008419 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.008342 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005476 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005882 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004351 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003703 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013132 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003671 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010966 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005410 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011682 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007275 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003542 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005322 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004852 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003879 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003755 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006491 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004020 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003542 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003755 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006491 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004020 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007275 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005322 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010966 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013132 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5396 % Double Excitation Contribution (+/-): 0.1033 % / 99.3571 % ||T1||/||T2|| : 0.0737 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 | 5 | | -0.050539 | | 7 2 | 1 1 | 3 | | -0.050537 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.675043 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.675059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.014692 Printed all double excitations greater than 0.199460 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= 1.950274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.170230 31.843577 2 1.208102 32.874129 3 1.951083 53.091672 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= 1.951083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.170231 31.843593 2 1.208103 32.874147 3 1.951058 53.091002 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.558783404888743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4028 % Double Excitation Contribution (+/-): 0.1552 % / 0.4420 % ||T1||/||T2|| : 12.9015 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 | 10 | | 0.700014 | | 3 6 | 1 1 | 8 | | 0.700014 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.007251 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007251 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003663 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004344 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003663 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004344 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003772 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006169 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006169 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003425 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004301 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003425 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004301 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003772 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005016 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006257 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012281 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012281 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007712 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007951 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007712 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007951 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004774 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004774 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.005016 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006257 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008298 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006161 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003749 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003850 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004121 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006161 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008298 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003850 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006919 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006919 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003657 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003657 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010629 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006954 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004018 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004841 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006954 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010629 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.007614 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005337 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005337 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010706 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007614 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006877 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005149 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005602 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005252 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006877 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005149 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005602 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004841 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003727 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003727 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003908 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003550 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.006617 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.004441 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003905 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011300 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003346 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005608 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004985 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005841 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004722 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005815 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008465 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004786 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003541 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004183 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003731 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003721 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003806 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003351 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003807 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003737 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004357 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004017 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004449 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003271 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004250 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003240 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005324 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004469 | | 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003238 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003368 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003908 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003550 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006617 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003905 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011300 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004441 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003346 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005608 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005841 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004722 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004985 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008465 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004786 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003541 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004183 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005815 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003731 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003806 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003351 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003721 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003807 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004357 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004017 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003737 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.004449 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004250 | | 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003238 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003271 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003240 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004469 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003368 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004121 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003749 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012618 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008133 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005252 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010706 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008068 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003507 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005445 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004018 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003968 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003708 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003161 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006401 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003988 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003507 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003708 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003161 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006401 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003988 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008068 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005445 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008133 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012618 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.003091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2934 % Double Excitation Contribution (+/-): 0.1934 % / 0.5132 % ||T1||/||T2|| : 11.8546 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 | 10 | | 0.701809 | | 3 6 | 1 1 | 8 | | -0.701810 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.007362 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007362 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003980 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004703 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003980 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004703 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003856 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006243 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006243 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003667 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004632 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003667 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004632 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003856 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005104 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006612 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012591 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012591 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008225 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008574 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008225 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008573 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004985 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004985 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.005104 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.006612 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008698 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006414 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003703 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004082 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004351 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006414 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008698 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004082 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007274 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007274 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003980 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003980 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003542 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013271 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007627 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004852 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005506 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003542 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007627 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003671 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013271 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004020 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008322 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004020 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011682 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.008322 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007035 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005562 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005561 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005410 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007035 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005562 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005561 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005506 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003993 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003993 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003855 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003585 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.006876 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003965 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003890 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011522 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005803 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004956 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005964 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004956 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004371 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009217 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005037 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003882 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004371 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003779 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003796 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003538 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003880 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004231 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003880 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.009147 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.008419 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006311 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005476 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.009846 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.008342 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006834 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005882 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003855 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003585 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006876 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003890 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011522 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003965 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005803 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005964 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004956 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004956 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009217 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005037 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003882 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004371 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004371 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003779 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003796 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003538 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004231 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003880 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003880 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.008419 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.008342 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005476 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005882 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004351 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003703 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013132 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003671 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010966 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005410 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011682 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007275 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003542 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005322 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004852 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003879 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003755 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006491 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004020 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003542 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003755 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006491 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004020 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007275 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005322 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010966 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013132 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.0910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5584 % Double Excitation Contribution (+/-): 0.1034 % / 99.3382 % ||T1||/||T2|| : 0.0749 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 | 5 | | -0.051485 | | 7 2 | 1 1 | 3 | | -0.051484 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.674836 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.674853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.014945 Printed all double excitations greater than 0.199441 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= 1.208103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.170066 31.839107 2 1.207940 32.869717 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= 1.207940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.170066 31.839105 2 1.207940 32.869715 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 -197.301902069945953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4102 % Double Excitation Contribution (+/-): 0.1531 % / 0.4367 % ||T1||/||T2|| : 12.9826 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 | 10 | | 0.700070 | | 3 6 | 1 1 | 8 | | 0.700070 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.007221 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007221 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003640 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004307 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003640 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004307 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003771 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006158 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006158 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003423 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004292 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003423 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004292 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003771 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004930 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006177 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012223 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012223 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007655 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007896 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007655 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007896 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004712 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004712 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004930 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006177 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008263 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006131 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003722 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003808 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004070 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006131 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008263 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003808 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006888 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006888 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003625 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003625 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010544 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006885 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004004 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004827 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006885 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010544 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.007493 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005242 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005242 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010553 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007493 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006861 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005134 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005586 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005244 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006861 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005134 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005586 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004827 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003718 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003718 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003889 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003535 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.006534 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.004379 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003901 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011234 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003323 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005598 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004978 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005809 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004714 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005809 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008364 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004738 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003514 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004178 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003723 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003711 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003799 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003345 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003771 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003729 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004312 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004009 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003075 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004343 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003236 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004151 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003209 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005315 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004460 | | 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003224 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003362 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003889 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003535 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006534 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003901 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011234 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004379 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003323 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005598 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005809 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004714 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004978 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008364 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004738 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003514 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004178 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005809 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003723 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003799 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003345 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003711 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003771 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004312 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004009 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003729 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003075 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.004343 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004151 | | 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003224 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003236 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003209 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004460 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003362 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004070 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003722 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012534 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008075 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005244 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010553 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008016 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003501 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005389 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004004 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003964 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003679 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003161 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006367 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003981 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003501 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003679 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003161 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006367 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003981 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008016 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005389 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008075 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012534 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.003072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3046 % Double Excitation Contribution (+/-): 0.1898 % / 0.5056 % ||T1||/||T2|| : 11.9496 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 | 10 | | 0.701874 | | 3 6 | 1 1 | 8 | | -0.701874 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.007330 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007330 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003953 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004662 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003953 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004662 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003855 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006231 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006231 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003664 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004623 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003664 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004623 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003855 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005013 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006524 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012528 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012528 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008165 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008516 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008165 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008516 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004922 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004922 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.005013 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.006524 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008663 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006383 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003676 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004038 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004293 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006383 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008663 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004038 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007242 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007242 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003947 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003947 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003535 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013168 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007543 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004835 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005489 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003535 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007543 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003627 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013168 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004013 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008178 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004013 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011516 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.008178 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007018 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005546 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005546 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005403 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007018 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005546 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005546 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005489 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003984 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003984 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003837 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003568 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.006790 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003829 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003887 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011451 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005793 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004949 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005928 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004949 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004367 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009107 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004988 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003858 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004367 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003769 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003789 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003456 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003877 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004177 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003877 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.008895 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.008172 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006243 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005426 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.009593 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.008116 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006767 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005826 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003837 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003568 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006790 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003887 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011451 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003829 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005793 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005928 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004949 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004949 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009107 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004988 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003858 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004367 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004367 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003769 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003789 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003456 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004177 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003877 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003877 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.008172 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.008116 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005426 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005826 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004293 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003676 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013035 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003627 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010892 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005403 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011515 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007230 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003535 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005267 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004835 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003872 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003726 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006454 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004013 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003535 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003726 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006454 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004013 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007230 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005267 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010892 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013035 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.003336 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.170066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.170046 31.838584 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.339795410680040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4102 % Double Excitation Contribution (+/-): 0.1531 % / 0.4367 % ||T1||/||T2|| : 12.9826 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 | 10 | | 0.700070 | | 3 6 | 1 1 | 8 | | 0.700070 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.007221 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007221 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003640 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004307 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003640 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004307 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003771 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006158 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006158 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003423 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004292 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003423 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004292 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003771 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004930 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006177 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012223 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012223 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007655 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007896 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007655 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007896 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004712 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004712 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004930 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006177 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008263 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006131 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003722 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003808 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004070 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006131 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008263 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003808 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006888 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006888 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003625 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003625 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010544 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006885 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004004 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004827 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006885 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010544 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.007493 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005242 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005242 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010553 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007493 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006861 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005134 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005586 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005244 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006861 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005134 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005586 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004827 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003718 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003718 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003889 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003535 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.006534 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.004379 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003901 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011234 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003323 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005598 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004978 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005809 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004714 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005809 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008364 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004738 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003514 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004178 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003723 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003711 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003799 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003345 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003771 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003729 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004312 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004009 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003075 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004343 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003236 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004151 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003209 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005315 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004460 | | 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003224 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003362 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003889 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003535 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006534 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003901 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011234 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004379 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003323 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005598 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005809 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004714 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004978 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008364 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004738 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003514 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004178 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005809 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003723 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003799 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003345 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003711 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003771 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004312 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004009 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003729 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003075 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.004343 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004151 | | 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003224 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003236 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003209 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004460 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003362 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004070 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003722 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012534 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008075 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005244 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010553 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008016 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003501 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005389 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004004 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003964 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003679 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003161 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006367 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003981 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003501 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003679 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003161 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006367 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003981 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008016 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005389 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008075 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012534 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.003072 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.1530809991 Total MP2 energy: -198.4970458885 Total CC2 energy: -198.4979650992 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.4277440 | 38.85089 | 313353.593 | 98.62 | | ^1Ag | 2 | 1.5200684 | 41.36317 | 333616.457 | 97.32 | | ^1Ag | 3 | 1.6011966 | 43.57078 | 351422.028 | 97.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2983825 | 35.33079 | 284962.023 | 99.68 | | ^3Ag | 2 | 1.3739741 | 37.38774 | 301552.458 | 99.56 | | ^3Ag | 3 | 1.4982494 | 40.76944 | 328827.726 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7638524 | 20.78548 | 167646.219 | 98.07 | | ^1B3u | 2 | 1.3179701 | 35.86379 | 289260.990 | 97.71 | | ^1B3u | 3 | 1.7329477 | 47.15590 | 380338.045 | 98.32 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7033107 | 19.13806 | 154358.859 | 99.37 | | ^3B3u | 2 | 1.2748869 | 34.69144 | 279805.330 | 99.24 | | ^3B3u | 3 | 1.7003396 | 46.26859 | 373181.408 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7638524 | 20.78548 | 167646.219 | 98.07 | | ^1B2u | 2 | 1.3179701 | 35.86379 | 289260.990 | 97.71 | | ^1B2u | 3 | 1.7329477 | 47.15590 | 380338.045 | 98.32 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7033107 | 19.13806 | 154358.859 | 99.37 | | ^3B2u | 2 | 1.2748869 | 34.69144 | 279805.330 | 99.24 | | ^3B2u | 3 | 1.7003396 | 46.26859 | 373181.408 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4160075 | 38.53152 | 310777.726 | 98.56 | | ^1B1g | 2 | 1.4277439 | 38.85089 | 313353.558 | 98.43 | | ^1B1g | 3 | 1.7938168 | 48.81224 | 393697.279 | 97.12 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3739746 | 37.38775 | 301552.571 | 99.56 | | ^3B1g | 2 | 1.4169437 | 38.55700 | 310983.192 | 99.47 | | ^3B1g | 3 | 1.7686153 | 48.12647 | 388166.184 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.2121134 | 32.98328 | 266028.132 | 98.49 | | ^1B1u | 2 | 1.2693369 | 34.54041 | 278587.235 | 97.96 | | ^1B1u | 3 | 1.3242962 | 36.03593 | 290649.423 | 97.96 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.1163195 | 30.37660 | 245003.801 | 99.58 | | ^3B1u | 2 | 1.1711355 | 31.86822 | 257034.520 | 99.50 | | ^3B1u | 3 | 1.2048340 | 32.78520 | 264430.501 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1905266 | 32.39588 | 261290.382 | 98.12 | | ^1B2g | 2 | 1.3365574 | 36.36958 | 293340.450 | 97.29 | | ^1B2g | 3 | 1.4147804 | 38.49813 | 310508.405 | 97.96 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1794500 | 32.09447 | 258859.357 | 99.44 | | ^3B2g | 2 | 1.2764968 | 34.73524 | 280158.654 | 99.19 | | ^3B2g | 3 | 1.3723942 | 37.34474 | 301205.698 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1905266 | 32.39588 | 261290.382 | 98.12 | | ^1B3g | 2 | 1.3365574 | 36.36958 | 293340.450 | 97.29 | | ^1B3g | 3 | 1.4147804 | 38.49813 | 310508.405 | 97.96 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1794500 | 32.09447 | 258859.357 | 99.44 | | ^3B3g | 2 | 1.2764968 | 34.73524 | 280158.654 | 99.19 | | ^3B3g | 3 | 1.3723942 | 37.34474 | 301205.698 | 99.28 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2086031 | 32.88776 | 265257.711 | 98.53 | | ^1Au | 2 | 1.2121132 | 32.98328 | 266028.104 | 98.49 | | ^1Au | 3 | 2.0072032 | 54.61878 | 440530.186 | 97.09 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1711357 | 31.86822 | 257034.568 | 99.50 | | ^3Au | 2 | 1.2099183 | 32.92355 | 265546.368 | 99.44 | | ^3Au | 3 | 1.9824088 | 53.94409 | 435088.432 | 98.92 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.0702210630 2 ^1Ag -196.9778966611 3 ^1Ag -196.8967685103 1 ^3Ag -197.1995825771 2 ^3Ag -197.1239909937 3 ^3Ag -196.9997157261 1 ^1B3u -197.7341127163 2 ^1B3u -197.1799950407 3 ^1B3u -196.7650174408 1 ^3B3u -197.7946543812 2 ^3B3u -197.2230781975 3 ^3B3u -196.7976254771 1 ^1B2u -197.7341127163 2 ^1B2u -197.1799950407 3 ^1B2u -196.7650174408 1 ^3B2u -197.7946543812 2 ^3B2u -197.2230781975 3 ^3B2u -196.7976254771 1 ^1B1g -197.0819575779 2 ^1B1g -197.0702212227 3 ^1B1g -196.7041482909 1 ^3B1g -197.1239904751 2 ^3B1g -197.0810214066 3 ^3B1g -196.7293498138 1 ^1B1u -197.2858517322 2 ^1B1u -197.2286282469 3 ^1B1u -197.1736688744 1 ^3B1u -197.3816456345 2 ^3B1u -197.3268296425 3 ^3B1u -197.2931310732 1 ^1B2g -197.3074385074 2 ^1B2g -197.1614076547 3 ^1B2g -197.0831846940 1 ^3B2g -197.3185150740 2 ^3B2g -197.2214683353 3 ^3B2g -197.1255709449 1 ^1B3g -197.3074385074 2 ^1B3g -197.1614076547 3 ^1B3g -197.0831846940 1 ^3B3g -197.3185150740 2 ^3B3g -197.2214683353 3 ^3B3g -197.1255709449 1 ^1Au -197.2893620294 2 ^1Au -197.2858518575 3 ^1Au -196.4907618660 1 ^3Au -197.3268294263 2 ^3Au -197.2880468124 3 ^3Au -196.5155563196 Total SCF energy: -198.1530809991 Total RSTAR energy: -198.4979650992 Total CCSD energy: -198.5061846379 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.4239324 | 38.74717 | 312517.046 | 97.96 | | ^1Ag | 2 | 1.4996709 | 40.80812 | 329139.707 | 92.43 | | ^1Ag | 3 | 1.5963921 | 43.44004 | 350367.555 | 95.50 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2955004 | 35.25236 | 284329.462 | 99.65 | | ^3Ag | 2 | 1.3716647 | 37.32490 | 301045.603 | 99.52 | | ^3Ag | 3 | 1.4906370 | 40.56229 | 327156.993 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7646312 | 20.80667 | 167817.143 | 97.75 | | ^1B3u | 2 | 1.3137940 | 35.75015 | 288344.441 | 96.87 | | ^1B3u | 3 | 1.7273245 | 47.00289 | 379103.903 | 97.80 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7033114 | 19.13808 | 154359.012 | 99.33 | | ^3B3u | 2 | 1.2691535 | 34.53542 | 278547.001 | 99.05 | | ^3B3u | 3 | 1.6945043 | 46.10981 | 371900.708 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7646312 | 20.80667 | 167817.143 | 97.75 | | ^1B2u | 2 | 1.3137940 | 35.75015 | 288344.441 | 96.87 | | ^1B2u | 3 | 1.7273245 | 47.00289 | 379103.903 | 97.80 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7033114 | 19.13808 | 154359.012 | 99.33 | | ^3B2u | 2 | 1.2691535 | 34.53542 | 278547.001 | 99.05 | | ^3B2u | 3 | 1.6945043 | 46.10981 | 371900.708 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4139633 | 38.47590 | 310329.064 | 98.27 | | ^1B1g | 2 | 1.4239331 | 38.74719 | 312517.196 | 97.57 | | ^1B1g | 3 | 1.6971503 | 46.18181 | 372481.443 | 0.92 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3716625 | 37.32484 | 301045.128 | 99.52 | | ^3B1g | 2 | 1.4120096 | 38.42274 | 309900.285 | 99.24 | | ^3B1g | 3 | 1.6557601 | 45.05552 | 363397.325 | 4.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.2103988 | 32.93663 | 265651.832 | 98.15 | | ^1B1u | 2 | 1.2705657 | 34.57385 | 278856.946 | 97.64 | | ^1B1u | 3 | 1.3237160 | 36.02014 | 290522.076 | 97.57 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.1139463 | 30.31202 | 244482.941 | 99.55 | | ^3B1u | 2 | 1.1693435 | 31.81946 | 256641.233 | 99.45 | | ^3B1u | 3 | 1.2033622 | 32.74515 | 264107.475 | 99.30 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1832745 | 32.19854 | 259698.734 | 97.21 | | ^1B2g | 2 | 1.3330273 | 36.27352 | 292565.677 | 96.38 | | ^1B2g | 3 | 1.4117652 | 38.41608 | 309846.634 | 97.25 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1736414 | 31.93641 | 257584.509 | 99.31 | | ^3B2g | 2 | 1.2727690 | 34.63381 | 279340.511 | 99.01 | | ^3B2g | 3 | 1.3705359 | 37.29418 | 300797.861 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1832745 | 32.19854 | 259698.734 | 97.21 | | ^1B3g | 2 | 1.3330273 | 36.27352 | 292565.677 | 96.38 | | ^1B3g | 3 | 1.4117652 | 38.41608 | 309846.634 | 97.25 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1736414 | 31.93641 | 257584.509 | 99.31 | | ^3B3g | 2 | 1.2727690 | 34.63381 | 279340.511 | 99.01 | | ^3B3g | 3 | 1.3705359 | 37.29418 | 300797.861 | 99.15 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2065825 | 32.83278 | 264814.239 | 98.23 | | ^1Au | 2 | 1.2103988 | 32.93663 | 265651.832 | 98.15 | | ^1Au | 3 | 2.0003519 | 54.43234 | 439026.494 | 94.28 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1693442 | 31.81947 | 256641.375 | 99.45 | | ^3Au | 2 | 1.2071169 | 32.84732 | 264931.531 | 99.37 | | ^3Au | 3 | 1.9765896 | 53.78574 | 433811.276 | 98.39 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.0822521918 2 ^1Ag -197.0065137728 3 ^1Ag -196.9097925799 1 ^3Ag -197.2106842755 2 ^3Ag -197.1345199295 3 ^3Ag -197.0155476827 1 ^1B3u -197.7415534679 2 ^1B3u -197.1923906822 3 ^1B3u -196.7788601430 1 ^3B3u -197.8028732250 2 ^3B3u -197.2370311040 3 ^3B3u -196.8116803172 1 ^1B2u -197.7415534679 2 ^1B2u -197.1923906822 3 ^1B2u -196.7788601430 1 ^3B2u -197.8028732250 2 ^3B2u -197.2370311040 3 ^3B2u -196.8116803172 1 ^1B1g -197.0922213692 2 ^1B1g -197.0822515055 3 ^1B1g -196.8090342909 1 ^3B1g -197.1345220951 2 ^3B1g -197.0941750305 3 ^3B1g -196.8504245814 1 ^1B1u -197.2957858218 2 ^1B1u -197.2356188912 3 ^1B1u -197.1824686470 1 ^3B1u -197.3922383839 2 ^3B1u -197.3368411310 3 ^3B1u -197.3028224262 1 ^1B2g -197.3229101303 2 ^1B2g -197.1731573162 3 ^1B2g -197.0944194835 1 ^3B2g -197.3325432465 2 ^3B2g -197.2334156094 3 ^3B2g -197.1356487256 1 ^1B3g -197.3229101303 2 ^1B3g -197.1731573162 3 ^1B3g -197.0944194835 1 ^3B3g -197.3325432465 2 ^3B3g -197.2334156094 3 ^3B3g -197.1356487256 1 ^1Au -197.2996021736 2 ^1Au -197.2957858218 3 ^1Au -196.5058327271 1 ^3Au -197.3368404848 2 ^3Au -197.2990677527 3 ^3Au -196.5295950084 Total SCF energy: -198.1530809991 Total RSTAR energy: -198.5061846379 Total CC3 energy: -198.5098418926 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.4235077 | 38.73561 | 312423.814 | 96.88 | | ^1Ag | 2 | 1.4830855 | 40.35681 | 325499.639 | 79.55 | | ^1Ag | 3 | 1.5556968 | 42.33266 | 341435.976 | 3.83 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2967521 | 35.28642 | 284604.194 | 99.63 | | ^3Ag | 2 | 1.3724138 | 37.34528 | 301210.014 | 99.48 | | ^3Ag | 3 | 1.4941320 | 40.65740 | 327924.076 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7676361 | 20.88844 | 168476.643 | 97.57 | | ^1B3u | 2 | 1.3136542 | 35.74635 | 288313.777 | 96.44 | | ^1B3u | 3 | 1.7274314 | 47.00580 | 379127.372 | 97.60 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7062931 | 19.21921 | 155013.426 | 99.27 | | ^3B3u | 2 | 1.2691557 | 34.53548 | 278547.467 | 98.92 | | ^3B3u | 3 | 1.6946634 | 46.11414 | 371935.622 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7676361 | 20.88844 | 168476.643 | 97.57 | | ^1B2u | 2 | 1.3136542 | 35.74635 | 288313.777 | 96.44 | | ^1B2u | 3 | 1.7274314 | 47.00580 | 379127.372 | 97.60 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7062931 | 19.21921 | 155013.426 | 99.27 | | ^3B2u | 2 | 1.2691557 | 34.53548 | 278547.467 | 98.92 | | ^3B2u | 3 | 1.6946634 | 46.11414 | 371935.622 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4148728 | 38.50065 | 310528.683 | 98.16 | | ^1B1g | 2 | 1.4235060 | 38.73557 | 312423.446 | 95.90 | | ^1B1g | 3 | 1.5556972 | 42.33267 | 341436.062 | 2.21 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3724061 | 37.34507 | 301208.321 | 99.48 | | ^3B1g | 2 | 1.4109972 | 38.39519 | 309678.082 | 98.40 | | ^3B1g | 3 | 1.5096807 | 41.08050 | 331336.618 | 14.28 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.2111844 | 32.95800 | 265824.239 | 98.00 | | ^1B1u | 2 | 1.2735856 | 34.65603 | 279519.735 | 97.41 | | ^1B1u | 3 | 1.3246842 | 36.04649 | 290734.566 | 97.28 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.1149620 | 30.33966 | 244705.872 | 99.52 | | ^3B1u | 2 | 1.1700622 | 31.83901 | 256798.963 | 99.41 | | ^3B1u | 3 | 1.2065421 | 32.83168 | 264805.388 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1855894 | 32.26153 | 260206.793 | 96.90 | | ^1B2g | 2 | 1.3365934 | 36.37056 | 293348.341 | 95.78 | | ^1B2g | 3 | 1.4129675 | 38.44880 | 310110.510 | 96.83 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1764489 | 32.01280 | 258200.677 | 99.24 | | ^3B2g | 2 | 1.2759190 | 34.71952 | 280031.854 | 98.85 | | ^3B2g | 3 | 1.3719050 | 37.33144 | 301098.349 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1855894 | 32.26153 | 260206.793 | 96.90 | | ^1B3g | 2 | 1.3365934 | 36.37056 | 293348.341 | 95.78 | | ^1B3g | 3 | 1.4129675 | 38.44880 | 310110.510 | 96.83 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1764489 | 32.01280 | 258200.677 | 99.24 | | ^3B3g | 2 | 1.2759190 | 34.71952 | 280031.854 | 98.85 | | ^3B3g | 3 | 1.3719050 | 37.33144 | 301098.349 | 99.02 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2073631 | 32.85402 | 264985.564 | 98.10 | | ^1Au | 2 | 1.2111823 | 32.95795 | 265823.794 | 98.00 | | ^1Au | 3 | 1.9747388 | 53.73538 | 433405.058 | 6.43 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1700465 | 31.83858 | 256795.518 | 99.41 | | ^3Au | 2 | 1.2079398 | 32.86971 | 265112.145 | 99.30 | | ^3Au | 3 | 1.9510585 | 53.09100 | 428207.838 | 0.56 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.0863342413 2 ^1Ag -197.0267563984 3 ^1Ag -196.9541451028 1 ^3Ag -197.2130897589 2 ^3Ag -197.1374280751 3 ^3Ag -197.0157098526 1 ^1B3u -197.7422058165 2 ^1B3u -197.1961876556 3 ^1B3u -196.7824104661 1 ^3B3u -197.8035487502 2 ^3B3u -197.2406862393 3 ^3B3u -196.8151784903 1 ^1B2u -197.7422058165 2 ^1B2u -197.1961876556 3 ^1B2u -196.7824104661 1 ^3B2u -197.8035487502 2 ^3B2u -197.2406862393 3 ^3B2u -196.8151784903 1 ^1B1g -197.0949690936 2 ^1B1g -197.0863359182 3 ^1B1g -196.9541447117 1 ^3B1g -197.1374357875 2 ^3B1g -197.0988447196 3 ^3B1g -197.0001611662 1 ^1B1u -197.2986575289 2 ^1B1u -197.2362562574 3 ^1B1u -197.1851577269 1 ^3B1u -197.3948798902 2 ^3B1u -197.3397797155 3 ^3B1u -197.3032997588 1 ^1B2g -197.3242524971 2 ^1B2g -197.1732484920 3 ^1B2g -197.0968744298 1 ^3B2g -197.3333930366 2 ^3B2g -197.2339228744 3 ^3B2g -197.1379368560 1 ^1B3g -197.3242524971 2 ^1B3g -197.1732484920 3 ^1B3g -197.0968744298 1 ^3B3g -197.3333930366 2 ^3B3g -197.2339228744 3 ^3B3g -197.1379368560 1 ^1Au -197.3024788130 2 ^1Au -197.2986595571 3 ^1Au -196.5351031292 1 ^3Au -197.3397954107 2 ^3Au -197.3019020699 3 ^3Au -196.5587834049 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1109.455 224.162 Date and time (Linux) : Wed Oct 9 10:03:41 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 30 seconds Total wall time used in DALTON: 3 minutes 44 seconds Date and time (Linux) : Wed Oct 9 10:03:41 2019 Host name : nazare089.cluster