************************************************************************ *************** 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 09:44:54 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.900 ******************************************************************* *********** 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 0.95000000 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 0.9500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000 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: 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.602771 0.000000 1.000000 0.000000 IC 9.602771 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 52628.46 MHz ( 1.755496 cm-1) @ Nuclear repulsion energy : 42.631578947368 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.404829 -2.061090 -0.736824 Huckel EHT eigenvalues for symmetry : 2 -0.876919 Huckel EHT eigenvalues for symmetry : 3 -0.876919 Huckel EHT eigenvalues for symmetry : 5 -26.403944 -1.343428 -0.420285 Huckel EHT eigenvalues for symmetry : 6 -0.583081 Huckel EHT eigenvalues for symmetry : 7 -0.583081 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:44:54 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 -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 -198.072611535 3.62D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992375 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.438302349 7.19D-01 -3.66D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.984111 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.458882909 2.01D-01 -2.06D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.991047 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.460512831 3.80D-02 -1.63D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.988915 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.460585102 3.58D-03 -7.23D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989216 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.460585712 4.18D-04 -6.10D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989190 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.460585723 3.22D-05 -1.08D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989191 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.460585723 3.21D-06 -5.91D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.989191 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.460585723 2.57D-07 -6.25D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.460585722784 2.57D-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 -26.37463682 -2.16891600 -0.91905425 1.38151174 1.51332308 3.63421004 4.36776206 7.60892341 2 B3u -0.97532071 1.34162771 3.24220908 3 B2u -0.97532071 1.34162771 3.24220908 4 B1g 3.63421004 5 B1u -26.37356715 -1.34276450 0.64991680 1.36017503 2.45703495 4.11118280 5.61003545 8.38653863 6 B2g -0.52177710 1.49227449 5.05937491 7 B3g -0.52177710 1.49227449 5.05937491 8 Au 4.11118280 E(LUMO) : 0.64991680 au (symmetry 5) - E(HOMO) : -0.52177710 au (symmetry 6) ------------------------------------------ gap : 1.17169390 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: -198.460585722784 @ Nuclear repulsion: 42.631578947368 @ Electronic energy: -241.092164670152 @ Final gradient norm: 0.000000256806 Date and time (Linux) : Wed Oct 9 09:44:54 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 -0.0002 -0.0144 -0.0972 -0.3848 0.0000 0.1597 2 F :s 0.0043 0.6446 0.2095 -0.2971 -1.6453 0.0000 0.6550 3 F :s -0.0014 -0.1331 0.1891 0.1285 2.0243 -0.0000 -0.6005 4 F :pz -0.0021 -0.2764 0.6774 0.7639 -0.2328 -0.0000 -0.4758 5 F :pz 0.0016 0.0866 -0.0863 -1.2030 0.2180 0.0000 0.5331 6 F :dxx -0.0006 -0.0040 0.0036 0.0077 -0.0797 -0.3447 0.2270 7 F :dyy -0.0006 -0.0040 0.0036 0.0077 -0.0797 0.3447 0.2270 8 F :dzz -0.0008 0.0204 -0.0243 -0.0787 -0.1268 -0.0000 -0.3506 Orbital 8 1 F :s 0.3730 2 F :s 2.8268 3 F :s -0.9070 4 F :pz -0.0460 5 F :pz -0.0275 6 F :dxx -0.5856 7 F :dyy -0.5856 8 F :dzz -0.5073 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6784 -0.9388 0.1709 2 F :px -0.0558 1.0519 -0.0673 3 F :dxz -0.0335 0.0467 0.6334 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6784 -0.9388 0.1709 2 F :py -0.0558 1.0519 -0.0673 3 F :dyz -0.0335 0.0467 0.6334 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6895 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7076 0.0019 0.0221 0.0139 0.6131 0.0000 -0.1602 2 F :s 0.0035 0.6989 -0.3636 0.0504 2.3792 0.0000 -0.3472 3 F :s -0.0026 0.0954 -1.4263 -0.9568 -5.4590 -0.0000 2.2509 4 F :pz -0.0023 0.2090 0.5415 -1.0537 -0.0647 0.0000 -0.6307 5 F :pz 0.0020 -0.0565 1.1657 1.6901 1.8505 0.0000 -0.8349 6 F :dxx -0.0005 0.0026 0.0004 0.0110 0.1009 0.3631 -0.3092 7 F :dyy -0.0005 0.0026 0.0004 0.0110 0.1009 -0.3631 -0.3092 8 F :dzz -0.0002 -0.0092 0.0123 -0.0702 0.1128 -0.0000 0.5779 Orbital 8 1 F :s 0.2686 2 F :s 2.4926 3 F :s 0.7028 4 F :pz 0.2901 5 F :pz -0.7709 6 F :dxx -0.6147 7 F :dyy -0.6147 8 F :dzz -0.7444 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7725 -0.9068 -0.0273 2 F :px 0.0744 1.5075 -0.2591 3 F :dxz 0.0031 0.0060 0.8481 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7725 -0.9068 -0.0273 2 F :py 0.0744 1.5075 -0.2591 3 F :dyz 0.0031 0.0060 0.8481 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7262 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 09:44:54 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -198.8225374770483995 Iter. 1: Coupled cluster CC2 energy : -198.8224937830277099 Iter. 2: Coupled cluster CC2 energy : -198.8236361514245516 Iter. 3: Coupled cluster CC2 energy : -198.8237081636208359 Iter. 4: Coupled cluster CC2 energy : -198.8237049339048497 Iter. 5: Coupled cluster CC2 energy : -198.8237050640445887 Iter. 6: Coupled cluster CC2 energy : -198.8237051818248062 Iter. 7: Coupled cluster CC2 energy : -198.8237051800234951 CC2 energy converged to within 0.10D-07 is -198.823705180023 Final 2-norm of the CC vector function: 1.51371728D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4605857228 Total MP2 energy: -198.8225374770 Total CC2 energy: -198.8237051800 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3981172211 38.0447048726 2 1.4811719965 40.3047402767 3 1.5988257257 43.5062611069 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.425587958972784 @@ 1 2 -197.342533183563063 @@ 1 3 -197.224879454319023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4481 % Double Excitation Contribution : 3.5519 % ||T1||/||T2|| : 5.2109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.956422 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.038931 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.038931 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.062755 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.062257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196416 Printed all double excitations greater than 0.037693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3583 % Double Excitation Contribution : 1.6417 % ||T1||/||T2|| : 7.7403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.691873 | | 7 7 | 1 1 | 34 | | 0.691873 | +-----------------------------------------------------------------------------+ | 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.029439 | | 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | -0.029439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7993 % Double Excitation Contribution : 3.2007 % ||T1||/||T2|| : 5.4994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.250926 | | 2 2 | 1 1 | 16 | | -0.249498 | | 3 3 | 1 1 | 18 | | -0.249498 | | 6 6 | 1 1 | 32 | | 0.615038 | | 7 7 | 1 1 | 34 | | 0.615038 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.042613 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.042613 | | 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.059304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.035781 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2918987607 35.1543535387 2 1.3885120753 37.7833355625 3 1.4253377778 38.7854139013 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.531806419288273 @@ 1 2 -197.435193104673488 @@ 1 3 -197.398367402200307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.1544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3903 % Double Excitation Contribution (+/-): 0.1822 % / 0.4275 % ||T1||/||T2|| : 12.7681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.809568 | | 6 6 | 1 1 | 32 | | 0.357169 | | 7 7 | 1 1 | 34 | | 0.357169 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.016075 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.016849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.015616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4230 % Double Excitation Contribution (+/-): 0.1742 % / 0.4027 % ||T1||/||T2|| : 13.1272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.203359 | | 3 3 | 1 1 | 18 | | 0.203359 | | 5 5 | 1 2 | 26 | | -0.530781 | | 6 6 | 1 1 | 32 | | 0.540905 | | 7 7 | 1 1 | 34 | | 0.540905 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | -0.003480 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | 0.006316 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.005870 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | -0.003946 | | 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | 0.003476 | | 5 1 5 1 | 2 2 2 3 | 27 12 | (-) 363 | -0.003143 | | 5 1 5 1 | 1 4 2 3 | 26 14 | (+) 339 | 0.004205 | | 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | -0.004283 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.003455 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.003713 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.003455 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.003713 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | 0.004959 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.005865 | | 5 2 5 2 | 1 2 2 1 | 26 17 | (-) 342 | 0.003840 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004322 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003610 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.005539 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003461 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | 0.004959 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.005865 | | 5 3 5 3 | 1 2 2 1 | 26 19 | (-) 344 | 0.003840 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.005539 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003461 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004322 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003610 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003270 | | 6 5 6 5 | 2 1 1 2 | 33 26 | (-) 554 | -0.003551 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | 0.004129 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.009011 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.004509 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003270 | | 7 5 7 5 | 2 1 1 2 | 35 26 | (-) 621 | -0.003551 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | 0.004129 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.009011 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.004509 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.010215 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004873 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.007173 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.004547 | | 5 2 6 1 | 1 2 1 2 | 17 4 | (+) 770 | 0.004347 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.003511 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.007143 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004675 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004488 | | 5 1 6 2 | 1 1 1 1 | 17 7 | (-) 773 | 0.003859 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.005840 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004488 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.005840 | | 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.007872 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.004876 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004876 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.005426 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.005426 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004873 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.007173 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.004547 | | 5 3 7 1 | 1 2 1 2 | 18 4 | (+) 1063 | 0.004347 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.003511 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.007143 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004488 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.005840 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004675 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004488 | | 5 1 7 3 | 1 1 1 1 | 18 8 | (-) 1067 | 0.003859 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.005840 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004876 | | 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.007872 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.004876 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.005426 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.005426 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004022 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004022 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.011412 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | 0.005790 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.007916 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.012491 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.009800 | | 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003394 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.012699 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.008121 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007174 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.009800 | | 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003394 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.012699 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.008121 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007174 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.005424 | | 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | 0.005071 | | 1 5 5 1 | 4 1 2 3 | 31 13 | (-) 1751 | 0.004071 | | 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | 0.003568 | | 1 5 5 1 | 4 2 2 3 | 31 14 | (-) 1752 | -0.003892 | | 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | 0.003355 | | 2 5 6 1 | 2 1 1 2 | 34 7 | (-) 1841 | -0.003534 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.015058 | | 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.007684 | | 2 5 6 1 | 1 2 1 3 | 33 14 | (-) 1815 | -0.005288 | | 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | 0.003355 | | 3 5 7 1 | 2 1 1 2 | 36 7 | (-) 1910 | -0.003534 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.015058 | | 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.007684 | | 3 5 7 1 | 1 2 1 3 | 35 14 | (-) 1882 | -0.005288 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.007826 | | 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | 0.003441 | | 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003433 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009680 | | 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003959 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.008429 | | 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003362 | | 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | 0.003441 | | 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003433 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.008429 | | 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003362 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009680 | | 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003959 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.006290 | | 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.004173 | | 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.005100 | | 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.004173 | | 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.005100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.003038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5197 % Double Excitation Contribution (+/-): 0.1542 % / 0.3262 % ||T1||/||T2|| : 14.3941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.201367 | | 3 3 | 1 1 | 18 | | -0.201367 | | 6 6 | 1 1 | 32 | | 0.675969 | | 7 7 | 1 1 | 34 | | -0.675969 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.014731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.013861 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6083682763 16.5545429069 2 1.2660770450 34.4517089109 3 1.7331351250 47.1610057733 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.215336903749034 @@ 2 2 -197.557628135024459 @@ 2 3 -197.090570055055792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0663 % Double Excitation Contribution : 1.9337 % ||T1||/||T2|| : 7.1214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.971942 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.028738 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.037097 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.036277 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.031864 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.032081 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.038904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0475 % Double Excitation Contribution : 2.9525 % ||T1||/||T2|| : 5.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.963155 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.037367 | | 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.035959 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.036611 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.040471 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.052292 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.046858 | | 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | -0.037136 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.038142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197025 Printed all double excitations greater than 0.034366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1587 % Double Excitation Contribution : 1.8413 % ||T1||/||T2|| : 7.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.985454 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.032258 | | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.045657 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.039412 | | 1 1 6 5 | 4 3 1 1 | 21 25 | 1677 | -0.027390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198150 Printed all double excitations greater than 0.027139 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5386397667 14.6571336418 2 1.2363914078 33.6439216311 3 1.7038916115 46.3652492917 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.285065413346587 @@ 2 2 -197.587313772240094 @@ 2 3 -197.119813568557390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3654 % Double Excitation Contribution (+/-): 0.1922 % / 0.4424 % ||T1||/||T2|| : 12.5137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.973385 | | 5 6 | 2 1 | 18 | | -0.207418 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.018979 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.021323 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0436 % Double Excitation Contribution (+/-): 0.2946 % / 0.6618 % ||T1||/||T2|| : 10.1766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.963438 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.019981 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.021806 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.020969 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.023125 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.020949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4340 % Double Excitation Contribution (+/-): 0.1727 % / 0.3933 % ||T1||/||T2|| : 13.2542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.969114 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.015379 | | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.016736 | | 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.018115 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.018429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015047 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6083682763 16.5545429069 2 1.2660770450 34.4517089109 3 1.7331351250 47.1610057733 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.215336903749034 @@ 3 2 -197.557628135024459 @@ 3 3 -197.090570055055821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0663 % Double Excitation Contribution : 1.9337 % ||T1||/||T2|| : 7.1214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.971942 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.028738 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.037097 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.036277 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.038904 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.032081 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.031864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0475 % Double Excitation Contribution : 2.9525 % ||T1||/||T2|| : 5.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.963155 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.046858 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.040471 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.052292 | | 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.035959 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.037367 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.036611 | | 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | -0.037136 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.038142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197025 Printed all double excitations greater than 0.034366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1587 % Double Excitation Contribution : 1.8413 % ||T1||/||T2|| : 7.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.985454 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.032258 | | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.045657 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.039412 | | 1 1 7 5 | 5 3 1 1 | 23 25 | 1679 | -0.027390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198150 Printed all double excitations greater than 0.027139 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5386397667 14.6571336418 2 1.2363914078 33.6439216311 3 1.7038916115 46.3652492917 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.285065413346587 @@ 3 2 -197.587313772240066 @@ 3 3 -197.119813568557419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3654 % Double Excitation Contribution (+/-): 0.1922 % / 0.4424 % ||T1||/||T2|| : 12.5137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.973385 | | 5 7 | 2 1 | 19 | | -0.207418 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.018979 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019164 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.021323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0436 % Double Excitation Contribution (+/-): 0.2946 % / 0.6618 % ||T1||/||T2|| : 10.1766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.963438 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.023125 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.019981 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.021806 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.020969 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.020949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4340 % Double Excitation Contribution (+/-): 0.1727 % / 0.3933 % ||T1||/||T2|| : 13.2542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.969114 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.015379 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.016736 | | 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.018115 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.018429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015047 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4699011032 39.9980436696 2 1.4811720978 40.3047430344 3 1.7434266805 47.4410532451 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.353804076831068 @@ 4 2 -197.342533082221991 @@ 4 3 -197.080278499518158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3671 % Double Excitation Contribution : 1.6329 % ||T1||/||T2|| : 7.7616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.687100 | | 7 6 | 1 1 | 10 | | 0.687103 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010028 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005471 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.008917 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.008917 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.005599 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.005599 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010028 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008917 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008917 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008751 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010282 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.010282 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005471 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005599 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.005599 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.010281 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.008751 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010281 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006117 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005237 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.006117 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.006464 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005237 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.006117 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006117 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.006464 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.006464 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.006464 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.005943 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.010398 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.008638 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.008891 | | 4 5 1 5 | 1 6 2 2 | 2 31 | 921 | 0.005345 | | 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | -0.005816 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.005641 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.015509 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005943 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.010398 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.008638 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012780 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.017161 | | 7 5 6 5 | 1 6 1 1 | 10 25 | 851 | -0.005345 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.017161 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.012780 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.005943 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.015509 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.017160 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.017160 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.008891 | | 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | 0.005816 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.005641 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005943 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.006000 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.005516 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006500 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006500 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | 0.006000 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.005516 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006500 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.006500 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.005784 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.005784 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.005784 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.005784 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.009350 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012836 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.022705 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.024132 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.017247 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014315 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.020441 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012836 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.007144 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.006341 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014315 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.009350 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.023109 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.010865 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.017247 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014314 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.023109 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.022705 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.007144 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.006341 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014314 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.010865 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.020441 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.024132 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.007128 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.005182 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.009451 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.011112 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.005182 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.006784 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.013895 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.006653 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.020702 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.015989 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.013895 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.007748 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.020702 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.015989 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.011111 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.006783 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.009451 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.007748 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.013895 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.006653 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.007128 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.013895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.005111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1399 % Double Excitation Contribution : 1.8601 % ||T1||/||T2|| : 7.2637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.691106 | | 7 6 | 1 1 | 10 | | 0.691102 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010106 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005513 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008479 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008932 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.005595 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010106 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008932 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008479 | | 7 6 5 5 | 1 1 2 2 | 15 15 | 337 | -0.006030 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008841 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010360 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.007568 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005514 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.005595 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.007568 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.008841 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.010360 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006162 | | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.025725 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.010637 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.007421 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.006513 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.010636 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.007421 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006162 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.006513 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.010502 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.008719 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.008984 | | 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | -0.005870 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.005689 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.016269 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005989 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.010502 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.008719 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012687 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021291 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.017274 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.012687 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.016269 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.017274 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.021292 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.008984 | | 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005870 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005689 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.005989 | | 7 6 1 1 | 1 1 2 2 | 3 3 | 1033 | -0.005759 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.006146 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.005559 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006550 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.006146 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.005559 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006550 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.005832 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.005833 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.009463 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013301 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.023781 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.025092 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.017927 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014694 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.020158 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013300 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.007447 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006576 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.017594 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009463 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.024554 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.011275 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.017927 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.017594 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.024554 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.023782 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.007447 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.006575 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014694 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.011275 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.020158 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.025092 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.007884 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.005608 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006234 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.012150 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.005608 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.007868 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.014432 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.007288 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.022341 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.017506 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.017404 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.008781 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.022342 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.017506 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.012150 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.007868 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006234 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008781 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.014432 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.007288 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.007884 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.017405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198131 Printed all double excitations greater than 0.005455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.4411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5553 % Double Excitation Contribution : 3.4447 % ||T1||/||T2|| : 5.2943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.688913 | | 3 2 | 1 1 | 4 | | 0.687481 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.045479 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.045906 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.042017 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.039871 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.045806 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.041927 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.045562 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.039955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.037120 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4253381455 38.7854239065 2 1.4705160466 40.0147771315 3 1.7201194569 46.8068314291 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.398367034517406 @@ 4 2 -197.353189133404783 @@ 4 3 -197.103585723111934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5197 % Double Excitation Contribution (+/-): 0.1542 % / 0.3262 % ||T1||/||T2|| : 14.3942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.201366 | | 3 2 | 1 1 | 4 | | 0.201366 | | 6 7 | 1 1 | 12 | | 0.675969 | | 7 6 | 1 1 | 10 | | 0.675969 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004883 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004511 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.003085 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.007413 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006303 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004389 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005534 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004014 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.002789 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004883 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005534 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004014 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004389 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005321 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003658 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002782 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.004993 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004511 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.003085 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.007413 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006303 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.002789 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002782 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.004993 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005321 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003658 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.002981 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.002981 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003157 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004020 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003157 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004082 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004263 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.006667 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004263 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.006667 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004082 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003927 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005036 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004191 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.004307 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.002823 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | 0.003032 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007542 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005078 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002902 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003927 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005035 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004191 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008812 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005824 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.008327 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006403 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008812 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005823 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | 0.003032 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007542 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005078 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006403 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.008326 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.004307 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.002823 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.002902 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003464 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003150 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003464 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003150 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.002818 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.002838 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.002818 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004135 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005839 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.010763 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.010007 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009999 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010860 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.004968 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007782 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005170 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.008733 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005839 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.003199 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.002885 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006622 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004135 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010945 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005077 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.004968 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007782 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006622 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010945 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.010763 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.010007 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.003199 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.002885 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005171 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005077 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.008733 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009999 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010860 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003403 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.004303 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004402 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.004258 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.008363 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006176 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.006011 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003188 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.008363 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006176 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.004303 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004402 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003403 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003188 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.004259 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.006011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.002772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3667 % Double Excitation Contribution (+/-): 0.1998 % / 0.4335 % ||T1||/||T2|| : 12.5262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.690681 | | 7 6 | 1 1 | 10 | | 0.690683 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | -0.005040 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.005268 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.009409 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.008051 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | -0.004204 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.006142 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004204 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005040 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.006142 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004204 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004204 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005555 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003774 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.003774 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.005268 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.009409 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.008050 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | -0.003774 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.005556 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003774 | | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.012713 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.005286 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | 0.005265 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | -0.003695 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.005286 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003695 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004555 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005185 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.008482 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | 0.005185 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | -0.008482 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | 0.004555 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.004076 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005227 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004343 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.004469 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | 0.003826 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008207 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005620 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004076 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.005227 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004343 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009841 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006013 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010625 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006626 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | 0.009841 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | -0.006013 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | -0.003826 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | -0.008207 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | 0.005620 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006627 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.010625 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.004469 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003484 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | 0.003484 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004541 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006456 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.012141 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.011422 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.011232 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.012138 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | 0.005658 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.008675 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005738 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | -0.009404 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006456 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003594 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.003189 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.008661 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | 0.004541 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | -0.012501 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | 0.005626 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.005658 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.008675 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.008661 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.012501 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.012142 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.011422 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.003593 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003189 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005738 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005626 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.009404 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.011232 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.012138 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.003334 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.003590 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.005595 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005637 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.005419 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.010422 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.008051 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.008576 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.003534 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.004130 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.010422 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.008051 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.005595 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | 0.005637 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004130 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.005418 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003334 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003590 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.008576 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.8068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5556 % Double Excitation Contribution (+/-): 0.5151 % / 0.9293 % ||T1||/||T2|| : 8.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.676928 | | 3 2 | 1 1 | 4 | | 0.676932 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.024379 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.024379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024037 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 35 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0774500133 29.3189062799 2 1.3110032752 35.6742138213 3 1.4225368080 38.7091956365 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.746255166688883 @@ 5 2 -197.512701904847091 @@ 5 3 -197.401168371978201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7781 % Double Excitation Contribution : 2.2219 % ||T1||/||T2|| : 6.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.953135 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.054925 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.059832 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | 0.032594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1698 % Double Excitation Contribution : 1.8302 % ||T1||/||T2|| : 7.3238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.698169 | | 3 7 | 1 1 | 35 | | 0.698169 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.040530 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.040530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4691 % Double Excitation Contribution : 2.5309 % ||T1||/||T2|| : 6.2057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.635160 | | 3 7 | 1 1 | 35 | | 0.635160 | | 5 1 | 1 3 | 13 | | -0.215139 | | 5 1 | 2 3 | 14 | | -0.297673 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.038787 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.038787 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.041426 | | 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.033869 | | 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.033869 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.041426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031818 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 35 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9360751093 25.4718994494 2 1.2060169554 32.8173907379 3 1.2655201142 34.4365540538 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.887630070691927 @@ 5 2 -197.617688224593138 @@ 5 3 -197.558185065791747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4695 % Double Excitation Contribution (+/-): 0.1668 % / 0.3638 % ||T1||/||T2|| : 13.6925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.970523 | | 5 1 | 2 3 | 14 | | -0.217400 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014631 | | 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.015148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5270 % Double Excitation Contribution (+/-): 0.1740 % / 0.2990 % ||T1||/||T2|| : 14.5064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.683563 | | 3 7 | 1 1 | 35 | | 0.683563 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 2 | 10 7 | (-) 226 | -0.008279 | | 5 1 1 1 | 6 2 2 2 | 12 7 | (-) 228 | -0.008279 | | 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 261 | 0.003640 | | 5 1 1 1 | 5 3 2 2 | 11 8 | (-) 263 | 0.003640 | | 5 1 1 1 | 2 4 2 2 | 8 9 | (-) 296 | 0.003134 | | 5 1 1 1 | 4 4 2 2 | 10 9 | (-) 298 | 0.003134 | | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.012011 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.012011 | | 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | -0.011229 | | 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | -0.011229 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.009306 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.007191 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | 0.006588 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.007515 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.009306 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.007191 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | 0.006588 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.007515 | | 1 1 5 1 | 4 2 1 2 | 26 7 | (+) 242 | 0.004535 | | 1 1 5 1 | 4 2 1 2 | 26 7 | (-) 242 | 0.005111 | | 1 1 5 1 | 1 2 2 2 | 28 7 | (+) 244 | 0.004535 | | 1 1 5 1 | 1 2 2 2 | 28 7 | (-) 244 | 0.005111 | | 5 3 1 3 | 2 2 3 1 | 14 19 | (-) 662 | 0.005057 | | 5 3 1 3 | 4 2 3 1 | 16 19 | (-) 664 | 0.004620 | | 2 3 6 3 | 2 1 1 1 | 34 18 | (-) 646 | -0.006493 | | 3 3 7 3 | 2 1 1 1 | 36 18 | (-) 648 | -0.005424 | | 5 5 1 5 | 6 2 2 1 | 12 21 | (-) 732 | 0.004620 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 734 | 0.005057 | | 5 5 1 5 | 4 4 1 2 | 4 29 | (+) 1012 | 0.002959 | | 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 1012 | 0.003937 | | 5 5 1 5 | 6 4 1 2 | 6 29 | (+) 1014 | 0.002959 | | 5 5 1 5 | 6 4 1 2 | 6 29 | (-) 1014 | 0.003937 | | 1 5 5 5 | 5 1 2 1 | 32 20 | (+) 716 | -0.006498 | | 1 5 5 5 | 5 1 2 1 | 32 20 | (-) 716 | -0.005424 | | 1 5 5 5 | 2 3 1 2 | 24 28 | (-) 996 | -0.005485 | | 1 5 5 5 | 4 3 1 2 | 26 28 | (-) 998 | -0.005485 | | 2 5 6 5 | 2 1 1 1 | 34 20 | (-) 718 | -0.006493 | | 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003588 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | 0.003026 | | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.011014 | | 6 6 2 6 | 2 1 1 1 | 20 32 | (-) 1136 | -0.004521 | | 6 6 2 6 | 1 2 1 1 | 19 33 | (+) 1171 | 0.003986 | | 6 6 2 6 | 1 2 1 1 | 19 33 | (-) 1171 | 0.005675 | | 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.004447 | | 7 6 3 6 | 1 2 1 1 | 21 33 | (-) 1173 | 0.004902 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.012857 | | 3 6 7 6 | 1 2 1 1 | 35 33 | (-) 1187 | -0.002898 | | 5 7 1 7 | 1 1 1 1 | 1 34 | (+) 1189 | -0.003264 | | 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003588 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | 0.003026 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (+) 1206 | -0.012928 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | -0.004447 | | 5 7 1 7 | 5 2 3 1 | 17 35 | (+) 1241 | 0.004091 | | 5 7 1 7 | 5 2 3 1 | 17 35 | (-) 1241 | 0.004902 | | 6 7 2 7 | 2 1 1 1 | 20 34 | (-) 1208 | -0.004521 | | 6 7 2 7 | 1 2 1 1 | 19 35 | (+) 1243 | 0.003986 | | 6 7 2 7 | 1 2 1 1 | 19 35 | (-) 1243 | 0.005675 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.011014 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.012857 | | 3 7 7 7 | 1 2 1 1 | 35 35 | (-) 1259 | -0.002898 | | 6 1 1 2 | 1 1 2 1 | 3 7 | (+) 1401 | 0.005572 | | 6 1 1 2 | 1 1 2 1 | 3 7 | (-) 1401 | -0.002981 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.010456 | | 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.011176 | | 6 6 1 5 | 2 2 3 2 | 6 16 | (-) 1611 | -0.004554 | | 5 6 2 5 | 2 2 1 2 | 8 16 | (+) 1613 | 0.006258 | | 5 6 2 5 | 3 2 1 2 | 9 16 | (-) 1614 | 0.003894 | | 5 6 2 5 | 6 2 1 2 | 12 16 | (-) 1617 | -0.003894 | | 2 6 5 5 | 2 2 2 2 | 17 16 | (-) 1622 | 0.005100 | | 1 6 6 5 | 1 2 1 2 | 18 16 | (+) 1623 | 0.003158 | | 1 6 6 5 | 3 2 1 2 | 20 16 | (-) 1625 | -0.004609 | | 4 6 7 5 | 1 2 1 2 | 23 16 | (-) 1628 | -0.004609 | | 6 5 1 6 | 1 4 2 1 | 3 20 | (-) 1700 | -0.003152 | | 6 8 1 7 | 1 1 2 1 | 3 23 | (-) 1769 | 0.003152 | | 7 1 1 3 | 1 1 2 1 | 3 8 | (+) 1953 | 0.005572 | | 7 1 1 3 | 1 1 2 1 | 3 8 | (-) 1953 | -0.002981 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.010456 | | 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.011176 | | 7 7 1 5 | 2 2 3 2 | 6 16 | (-) 2140 | -0.004554 | | 8 7 2 5 | 1 2 1 2 | 7 16 | (-) 2141 | -0.003894 | | 5 7 3 5 | 2 2 1 2 | 9 16 | (+) 2143 | 0.006258 | | 5 7 3 5 | 3 2 1 2 | 10 16 | (-) 2144 | -0.003894 | | 3 7 5 5 | 2 2 2 2 | 17 16 | (-) 2151 | -0.004609 | | 4 7 6 5 | 1 2 1 2 | 18 16 | (-) 2152 | 0.005100 | | 1 7 7 5 | 1 2 1 2 | 19 16 | (+) 2153 | 0.003158 | | 1 7 7 5 | 3 2 1 2 | 21 16 | (-) 2155 | 0.004609 | | 7 5 1 7 | 1 1 2 1 | 3 18 | (-) 2183 | 0.003152 | | 7 5 1 7 | 1 4 2 1 | 3 21 | (-) 2252 | 0.003152 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 2387 | 0.006498 | | 6 7 3 6 | 1 1 1 1 | 6 10 | (+) 2441 | 0.012928 | | 6 7 3 6 | 2 1 1 1 | 7 10 | (+) 2442 | -0.004091 | | 2 7 7 6 | 1 2 1 1 | 12 11 | (+) 2460 | 0.003264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.002751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4015 % Double Excitation Contribution (+/-): 0.2067 % / 0.3918 % ||T1||/||T2|| : 12.8875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.698183 | | 3 7 | 1 1 | 35 | | -0.698183 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | 0.015751 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | -0.015751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015472 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0237441803 27.8574962234 2 1.3468254933 36.6489859621 3 1.4695217837 39.9877218602 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.799960999704183 @@ 6 2 -197.476879686719059 @@ 6 3 -197.354183396359730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1283 % Double Excitation Contribution : 2.8717 % ||T1||/||T2|| : 5.8157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.966284 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.053876 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.057515 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.053581 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.054871 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.046419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9386 % Double Excitation Contribution : 2.0614 % ||T1||/||T2|| : 6.8928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.972152 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.031031 | | 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.036504 | | 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.033835 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.041285 | | 2 5 6 6 | 1 6 1 1 | 33 22 | 789 | -0.029963 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.031086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8512 % Double Excitation Contribution : 2.1488 % ||T1||/||T2|| : 6.7481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.964501 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.032568 | | 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.034735 | | 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.031578 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.040984 | | 2 5 6 6 | 2 6 1 1 | 34 22 | 790 | -0.029553 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.030552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197840 Printed all double excitations greater than 0.029318 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9625037367 26.1910589831 2 1.3342248632 36.3061053756 3 1.4191809375 38.6178777545 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.861201443314968 @@ 6 2 -197.489480316800780 @@ 6 3 -197.404524242497388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1681 % Double Excitation Contribution (+/-): 0.2316 % / 0.6003 % ||T1||/||T2|| : 10.9181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.971151 | | 5 2 | 2 1 | 8 | | -0.208384 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.026529 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.019059 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.025732 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.019472 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.026286 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.022238 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.020410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3513 % Double Excitation Contribution (+/-): 0.2032 % / 0.4455 % ||T1||/||T2|| : 12.3754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.981452 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.016274 | | 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.017437 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.019892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3220 % Double Excitation Contribution (+/-): 0.2332 % / 0.4448 % ||T1||/||T2|| : 12.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.966705 | +-----------------------------------------------------------------------------+ | 2 1 5 1 | 2 5 1 2 | 15 10 | (+) 1050 | -0.017184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016469 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0237441803 27.8574962234 2 1.3468254933 36.6489859621 3 1.4695217837 39.9877218602 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.799960999704211 @@ 7 2 -197.476879686719030 @@ 7 3 -197.354183396359701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1283 % Double Excitation Contribution : 2.8717 % ||T1||/||T2|| : 5.8157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.966284 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.053876 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.057515 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.053581 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.054871 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.046419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9386 % Double Excitation Contribution : 2.0614 % ||T1||/||T2|| : 6.8928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.972152 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.031031 | | 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.036504 | | 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.033835 | | 1 5 5 7 | 2 4 1 1 | 24 21 | 744 | -0.029963 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.041285 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.031086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8512 % Double Excitation Contribution : 2.1488 % ||T1||/||T2|| : 6.7481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.964501 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.032568 | | 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.034735 | | 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.031578 | | 1 5 5 7 | 3 4 1 1 | 25 21 | 745 | -0.029553 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.040984 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.030552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197840 Printed all double excitations greater than 0.029318 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9625037367 26.1910589831 2 1.3342248632 36.3061053756 3 1.4191809375 38.6178777545 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.861201443314968 @@ 7 2 -197.489480316800780 @@ 7 3 -197.404524242497388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1681 % Double Excitation Contribution (+/-): 0.2316 % / 0.6003 % ||T1||/||T2|| : 10.9181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.971151 | | 5 3 | 2 1 | 9 | | -0.208384 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.026529 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.019059 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.025732 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.019472 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.026286 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.020410 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.022238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3513 % Double Excitation Contribution (+/-): 0.2032 % / 0.4455 % ||T1||/||T2|| : 12.3754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.981452 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.016274 | | 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.017437 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.019892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3220 % Double Excitation Contribution (+/-): 0.2332 % / 0.4448 % ||T1||/||T2|| : 12.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.966705 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.017184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016469 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3053198374 35.5195596132 2 1.3110031338 35.6742099756 3 1.9100340907 51.9746714958 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.518385342593263 @@ 8 2 -197.512702046175065 @@ 8 3 -196.913671089336901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2504 % Double Excitation Contribution : 1.7496 % ||T1||/||T2|| : 7.4937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.697637 | | 3 6 | 1 1 | 10 | | -0.697631 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.018900 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.018900 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.012555 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.012555 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.007903 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.007903 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.005799 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.005799 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.006930 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.006930 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.025244 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.025244 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.021414 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.021415 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026426 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026426 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017839 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017839 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016879 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.014235 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.008833 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.009801 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.014235 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016879 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.009801 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.008833 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013959 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013958 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.008318 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.008318 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.011960 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010401 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007777 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.008637 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.005430 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.023118 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024350 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.006200 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.014033 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.005430 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.016670 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.024350 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.023118 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.006200 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.016669 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.014034 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010401 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.011961 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.008638 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007777 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.006301 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.006252 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.010150 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.008883 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.008883 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.010473 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.007508 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.010473 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.005584 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007276 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.006824 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.006824 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007079 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.006110 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007079 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.008130 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.007049 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.008130 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.006301 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.006250 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.010150 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.008883 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.008883 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.007508 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.010473 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.010473 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.005584 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.006824 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007276 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.006824 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.006110 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007079 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007079 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.007047 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | -0.008130 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008130 | | 8 5 1 5 | 1 1 1 2 | 1 26 | 1852 | -0.006014 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.007308 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.005430 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.005451 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.012030 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.006200 | | 6 5 3 5 | 1 6 1 2 | 6 31 | 1922 | 0.006014 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.007308 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.013262 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.014102 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.005429 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.011467 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.013262 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.012030 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.011466 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.014102 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.005451 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.006200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.005291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1698 % Double Excitation Contribution : 1.8302 % ||T1||/||T2|| : 7.3238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.698178 | | 3 6 | 1 1 | 10 | | 0.698159 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.027984 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.027983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5584 % Double Excitation Contribution : 3.4416 % ||T1||/||T2|| : 5.2969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.692624 | | 7 2 | 1 1 | 4 | | 0.693620 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.044350 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.044275 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.040774 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.040719 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.041666 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.041722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037103 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2655201050 34.4365538027 2 1.3060048729 35.5382003763 3 1.8866197692 51.3375353966 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.558185075019111 @@ 8 2 -197.517700307133140 @@ 8 3 -196.937085410867070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4015 % Double Excitation Contribution (+/-): 0.2067 % / 0.3918 % ||T1||/||T2|| : 12.8875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.698182 | | 3 6 | 1 1 | 10 | | 0.698182 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.009076 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009076 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.005239 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005741 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005239 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005741 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.003787 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.003787 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003347 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003347 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.011983 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.011984 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.009137 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009884 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.009137 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.009884 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012665 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012665 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.008154 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008154 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008154 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008153 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008135 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006707 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004691 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003978 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004661 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005535 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006707 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008135 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004662 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003978 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006730 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006730 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003960 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.003769 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003960 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.003769 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.005849 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004708 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004960 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003359 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003386 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004036 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.009395 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005391 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011547 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008316 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.007095 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011547 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.009395 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.007095 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011640 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008316 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004708 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.004960 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004868 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005849 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004036 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003359 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.006012 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003403 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.012664 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011764 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005031 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004412 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006478 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004249 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005176 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006130 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003744 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003619 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003367 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003381 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003545 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003457 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | 0.005275 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | -0.004041 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.006012 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003403 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.012665 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011764 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005031 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006478 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004249 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004412 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006130 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.003744 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005176 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003367 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003619 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003545 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003381 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003457 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | 0.004041 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005534 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004691 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.003609 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.005391 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006033 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004868 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003385 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.003609 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004524 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.007801 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011640 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.005379 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004524 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006033 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.005379 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.007801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.003094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3107 % Double Excitation Contribution (+/-): 0.2394 % / 0.4499 % ||T1||/||T2|| : 12.0028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701406 | | 3 6 | 1 1 | 10 | | -0.701406 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009504 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009504 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005576 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006316 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005576 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.006316 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.003974 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.003974 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | -0.003485 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003485 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.012697 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.012697 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.009999 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.010773 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.009999 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.010773 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013290 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013290 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008921 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008974 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008921 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008974 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008591 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.007056 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.004863 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.004302 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.005073 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.005991 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007056 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008591 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.005073 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.004302 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.007020 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.007020 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004307 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.004185 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004307 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.004185 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.006110 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005159 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005136 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003697 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.004022 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004560 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.010089 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.006196 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.013783 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.009532 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.005916 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.013783 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.010089 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.005916 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.012826 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.009532 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.005159 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.005136 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005107 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006110 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004560 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003697 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.006336 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.003410 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.013358 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.003856 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.012365 | | 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.003343 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005109 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004335 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006748 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004335 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.003795 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006279 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003795 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.003664 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003434 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003434 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.004873 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003853 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.007090 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.005576 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.006336 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003410 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.013358 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.012364 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.003858 | | 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.003343 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005109 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.006748 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004335 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004335 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.006278 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003795 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.003795 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003664 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003434 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003434 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.003853 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.005576 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005991 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004863 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.003674 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.006197 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.008205 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005107 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004022 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.003674 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.004512 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.008236 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.012826 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.004620 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004512 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008205 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.004621 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.008237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.003321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6279 % Double Excitation Contribution (+/-): 0.4804 % / 0.8916 % ||T1||/||T2|| : 8.4783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697682 | | 7 2 | 1 1 | 4 | | 0.697671 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009371 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.009369 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.007686 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.014180 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.007686 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.014180 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.005733 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.005732 | | 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.004726 | | 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.004726 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.015932 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.015932 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.022326 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.022713 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.022322 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.022709 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013471 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013473 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.019286 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.020879 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.019290 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.020884 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.007584 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.007933 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.011939 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.010146 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.012077 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007933 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.007584 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.010144 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | -0.011942 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006351 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.006350 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.008414 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.010349 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.008414 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.010350 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005566 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005250 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.006045 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.008495 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.006947 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.007551 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.012240 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.010081 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.011495 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.018362 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.021227 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.011492 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.012242 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.021225 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.017328 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.018362 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.005252 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006047 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005324 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.005564 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.007553 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.008493 | | 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | -0.004968 | | 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | 0.006150 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.007430 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.014965 | | 2 4 5 2 | 2 1 1 1 | 15 7 | (-) 621 | -0.004716 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.006833 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.013059 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005703 | | 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | -0.004968 | | 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | 0.006149 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.007429 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.014964 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.013061 | | 3 1 5 2 | 2 2 1 1 | 15 8 | (-) 1173 | -0.004717 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.006820 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005705 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | 0.006645 | | 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | 0.007198 | | 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | -0.006037 | | 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | 0.005917 | | 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | 0.008259 | | 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | 0.006457 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.012078 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | 0.005918 | | 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | 0.007199 | | 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | -0.006036 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | 0.008261 | | 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | 0.006647 | | 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | 0.006458 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.010079 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005326 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.006949 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.017329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.004685 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -198.8237051800234951 Iter. 1: Coupled cluster CCSD energy : -198.8269790754278574 Iter. 2: Coupled cluster CCSD energy : -198.8309027713715693 Iter. 3: Coupled cluster CCSD energy : -198.8309488379253480 Iter. 4: Coupled cluster CCSD energy : -198.8309915982071345 Iter. 5: Coupled cluster CCSD energy : -198.8309890627953962 Iter. 6: Coupled cluster CCSD energy : -198.8309872915391452 Iter. 7: Coupled cluster CCSD energy : -198.8309869823664258 Iter. 8: Coupled cluster CCSD energy : -198.8309869369537921 Iter. 9: Coupled cluster CCSD energy : -198.8309869310528768 CCSD energy converged to within 0.10D-07 is -198.830986931053 Final 2-norm of the CC vector function: 2.54602378D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4605857228 Total RSTAR energy: -198.8237051800 Total CCSD energy: -198.8309869311 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2617 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3194917739 35.9051976219 2 1.3449586009 36.5981852349 3 1.4375018358 39.1164147566 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.511495157136579 @@ 1 2 -197.486028330177135 @@ 1 3 -197.393485095247257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.7441 % Double Excitation Contribution : 42.2559 % ||T1||/||T2|| : 1.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.731456 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.399362 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.162576 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.399362 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.162576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.151979 Printed all double excitations greater than 0.130009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5489 % Double Excitation Contribution : 93.4511 % ||T1||/||T2|| : 0.2647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.180050 | | 7 7 | 1 1 | 34 | | -0.180050 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.608160 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.258566 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.608160 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.258566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.051182 Printed all double excitations greater than 0.193340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.6392 % Double Excitation Contribution : 31.3608 % ||T1||/||T2|| : 1.4794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.810970 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.319509 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.140643 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.319509 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.140643 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.120326 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.120326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.165698 Printed all double excitations greater than 0.112001 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2854183254 34.9780119217 2 1.3820368270 37.6071350911 3 1.4227971160 38.7162789753 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.545568605699629 @@ 1 2 -197.448950104078904 @@ 1 3 -197.408189815088576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2257 % Double Excitation Contribution (+/-): 0.1770 % / 0.5973 % ||T1||/||T2|| : 11.3201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.823963 | | 6 6 | 1 1 | 32 | | 0.338646 | | 7 7 | 1 1 | 34 | | 0.338646 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.018372 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.020424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3218 % Double Excitation Contribution (+/-): 0.1532 % / 0.5250 % ||T1||/||T2|| : 12.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.218399 | | 3 3 | 1 1 | 18 | | 0.218399 | | 5 5 | 1 2 | 26 | | -0.501782 | | 6 6 | 1 1 | 32 | | 0.548330 | | 7 7 | 1 1 | 34 | | 0.548330 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.016478 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.016478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4856 % Double Excitation Contribution (+/-): 0.1242 % / 0.3902 % ||T1||/||T2|| : 13.9073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.215010 | | 3 3 | 1 1 | 18 | | -0.215010 | | 6 6 | 1 1 | 32 | | 0.671628 | | 7 7 | 1 1 | 34 | | -0.671628 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014344 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6078253426 16.5397689305 2 1.2614201568 34.3249885369 3 1.7273535668 47.0036815729 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.223161588436653 @@ 2 2 -197.569566774252792 @@ 2 3 -197.103633364243450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6448 % Double Excitation Contribution : 2.3552 % ||T1||/||T2|| : 6.4389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.969294 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.031489 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.043201 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.046727 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.031123 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.031021 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.040195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8955 % Double Excitation Contribution : 4.1045 % ||T1||/||T2|| : 4.8336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.956518 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.040858 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.053403 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.048542 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.075524 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.055925 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.054812 | | 2 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.042275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195853 Printed all double excitations greater than 0.040519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4988 % Double Excitation Contribution : 2.5012 % ||T1||/||T2|| : 6.2435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.981166 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.036471 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.033047 | | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.051942 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.043567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197483 Printed all double excitations greater than 0.031630 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5366474350 14.6029195382 2 1.2309913725 33.4969791967 3 1.6974181420 46.1890972276 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.294339496085428 @@ 2 2 -197.599995558534772 @@ 2 3 -197.133568789027549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2769 % Double Excitation Contribution (+/-): 0.1642 % / 0.5589 % ||T1||/||T2|| : 11.7175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.971833 | | 5 6 | 2 1 | 18 | | -0.212248 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.022078 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.025947 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.2523 % / 0.9275 % ||T1||/||T2|| : 9.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.202294 | | 5 6 | 2 1 | 18 | | 0.960167 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.022609 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.024029 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.024727 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.021919 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.029525 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.026768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2712 % Double Excitation Contribution (+/-): 0.1534 % / 0.5754 % ||T1||/||T2|| : 11.6708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.966316 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.021499 | | 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.019608 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.020443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017074 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6078253426 16.5397689305 2 1.2614201568 34.3249885369 3 1.7273535668 47.0036815729 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.223161588436653 @@ 3 2 -197.569566774252792 @@ 3 3 -197.103633364243507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6448 % Double Excitation Contribution : 2.3552 % ||T1||/||T2|| : 6.4389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.969294 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.031489 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.043201 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.046727 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.040195 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.031021 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.031123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8955 % Double Excitation Contribution : 4.1045 % ||T1||/||T2|| : 4.8336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.956518 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.055925 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.048542 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.075524 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.040858 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.053403 | | 8 1 2 5 | 1 4 1 2 | 7 31 | 1801 | -0.042275 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.054812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195853 Printed all double excitations greater than 0.040519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4988 % Double Excitation Contribution : 2.5012 % ||T1||/||T2|| : 6.2435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.981166 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.033047 | | 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.036471 | | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.051942 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.043567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197483 Printed all double excitations greater than 0.031630 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5366474350 14.6029195382 2 1.2309913725 33.4969791967 3 1.6974181420 46.1890972276 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.294339496085428 @@ 3 2 -197.599995558534772 @@ 3 3 -197.133568789027578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2769 % Double Excitation Contribution (+/-): 0.1642 % / 0.5589 % ||T1||/||T2|| : 11.7175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.971833 | | 5 7 | 2 1 | 19 | | -0.212248 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.022078 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020228 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.025947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.2523 % / 0.9275 % ||T1||/||T2|| : 9.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.202294 | | 5 7 | 2 1 | 19 | | 0.960167 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.029525 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.024727 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.021919 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.022609 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.024029 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.026768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2712 % Double Excitation Contribution (+/-): 0.1534 % / 0.5754 % ||T1||/||T2|| : 11.6708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.966316 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.021499 | | 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.019608 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.020443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017074 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3449583539 36.5981785135 2 1.4681950599 39.9516198701 3 1.4842933634 40.3896769906 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.486028577186659 @@ 4 2 -197.362791871151842 @@ 4 3 -197.346693567697287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6803 % Double Excitation Contribution : 96.3197 % ||T1||/||T2|| : 0.1955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.134974 | | 7 6 | 1 1 | 10 | | -0.134974 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.911810 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.204880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.038368 Printed all double excitations greater than 0.196285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1024 % Double Excitation Contribution : 1.8976 % ||T1||/||T2|| : 7.1902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.682694 | | 7 6 | 1 1 | 10 | | 0.682694 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011452 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005759 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009935 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009935 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005614 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005614 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006375 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006375 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011452 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009935 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009935 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.012414 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011711 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011711 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005759 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005614 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005614 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006375 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006375 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011711 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.012414 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011711 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007583 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005816 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007583 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007393 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005816 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007583 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007583 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007393 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007393 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007393 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006343 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006343 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006937 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006937 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007719 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.011430 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.010651 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.013143 | | 4 5 1 5 | 1 6 2 2 | 2 31 | 921 | 0.005980 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006343 | | 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | -0.006472 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006599 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.018750 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007719 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.011430 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.010651 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.014081 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.022668 | | 7 5 6 5 | 1 6 1 1 | 10 25 | 851 | -0.005980 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006343 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.022668 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.014081 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007719 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.018750 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.022668 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.022668 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.013143 | | 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | 0.006472 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006599 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007719 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.007889 | | 5 6 3 1 | 3 1 1 2 | 10 3 | 1040 | 0.005605 | | 5 6 3 1 | 6 1 1 2 | 13 3 | 1043 | 0.005605 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006864 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.007720 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.007720 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006353 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005896 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.005896 | | 7 5 1 2 | 1 1 2 1 | 3 7 | 1125 | -0.005605 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | 0.007889 | | 7 5 1 2 | 1 5 2 1 | 3 11 | 1217 | 0.005605 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006864 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.007720 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.005896 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006353 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.007720 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.005896 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007285 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007285 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007285 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007285 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.008052 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.011856 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.022509 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.022947 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.016272 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013213 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.018946 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.011856 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.007088 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.005996 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013213 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.008052 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.023653 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.009817 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.016272 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013213 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.023653 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.022509 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.007088 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.005996 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013213 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.009817 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.018946 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.022947 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.005591 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.009590 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.005591 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.008702 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.024631 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.014869 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.008702 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.007164 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.024631 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.014869 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.009590 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.007164 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.008702 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.008702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198093 Printed all double excitations greater than 0.005510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7395 % Double Excitation Contribution : 5.2605 % ||T1||/||T2|| : 4.2438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.675214 | | 7 6 | 1 1 | 10 | | 0.675214 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.169985 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.048102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194668 Printed all double excitations greater than 0.045872 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3104326893 35.6586873898 2 1.4227972630 38.7162829777 3 1.4717947925 40.0495735774 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.520554241754667 @@ 4 2 -197.408189668004155 @@ 4 3 -197.359192138534809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6786 % Double Excitation Contribution (+/-): 0.2135 % / 89.1080 % ||T1||/||T2|| : 0.3458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.229095 | | 7 6 | 1 1 | 10 | | -0.229095 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.884666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.065356 Printed all double excitations greater than 0.189020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4856 % Double Excitation Contribution (+/-): 0.1242 % / 0.3901 % ||T1||/||T2|| : 13.9074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.215011 | | 3 2 | 1 1 | 4 | | 0.215011 | | 6 7 | 1 1 | 12 | | 0.671627 | | 7 6 | 1 1 | 10 | | 0.671627 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005461 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.003970 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.005002 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.007684 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005368 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004941 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004532 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004291 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003195 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005461 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004532 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004291 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004941 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007386 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003946 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005720 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.003970 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.005002 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.007684 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005368 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003195 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005720 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007386 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003946 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003686 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003686 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003612 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004062 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003612 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.003448 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003231 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004288 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003231 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004288 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.003448 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003832 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005724 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.005406 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006354 | | 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003127 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003114 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003507 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003406 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009450 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.004614 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003790 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003832 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005724 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.005406 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007122 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006154 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010986 | | 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003127 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003114 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007031 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007122 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006154 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009450 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.004614 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007031 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010986 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006354 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003507 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003406 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003790 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.004877 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003304 | | 1 6 7 1 | 3 1 1 2 | 21 3 | (-) 1051 | -0.002918 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003769 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.002928 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.004877 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003304 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003769 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.002928 | | 7 1 1 6 | 1 5 2 1 | 3 22 | (-) 1470 | 0.002918 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003532 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003158 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003532 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.003562 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005678 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.010278 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.010032 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.008636 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010641 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003779 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007490 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003741 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007691 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005678 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.003131 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006476 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.003562 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011626 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.004665 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003779 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007490 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006476 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011626 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.010278 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.010032 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.003131 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003741 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.004665 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007691 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.008636 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010641 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003470 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003562 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.009926 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005366 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.004616 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.002990 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.009926 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005366 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003470 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003562 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.002990 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.004616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.002869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7220 % Double Excitation Contribution (+/-): 0.1601 % / 1.1179 % ||T1||/||T2|| : 8.7891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.683219 | | 7 6 | 1 1 | 10 | | 0.683219 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.075341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022610 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0760780437 29.2815730873 2 1.3098515794 35.6428745864 3 1.4239589554 38.7478942344 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.754908887342054 @@ 5 2 -197.521135351605011 @@ 5 3 -197.407027975659815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1886 % Double Excitation Contribution : 2.8114 % ||T1||/||T2|| : 5.8795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.949725 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.070249 | | 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.037091 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.066369 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | 0.035116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7982 % Double Excitation Contribution : 2.2018 % ||T1||/||T2|| : 6.6647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.696127 | | 3 7 | 1 1 | 35 | | 0.696127 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.045211 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8599 % Double Excitation Contribution : 3.1401 % ||T1||/||T2|| : 5.5539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.632462 | | 3 7 | 1 1 | 35 | | 0.632462 | | 5 1 | 1 3 | 13 | | -0.210305 | | 5 1 | 2 3 | 14 | | -0.300667 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.038522 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.038522 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.043050 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.043050 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.037350 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.037350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196835 Printed all double excitations greater than 0.035441 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9319937536 25.3608401111 2 1.2029823566 32.7348151032 3 1.2635805896 34.3837769048 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.898993177428963 @@ 5 2 -197.628004574453939 @@ 5 3 -197.567406341418689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3820 % Double Excitation Contribution (+/-): 0.1443 % / 0.4738 % ||T1||/||T2|| : 12.6809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.968702 | | 5 1 | 2 3 | 14 | | -0.223192 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4746 % Double Excitation Contribution (+/-): 0.1554 % / 0.3699 % ||T1||/||T2|| : 13.7603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.682269 | | 3 7 | 1 1 | 35 | | 0.682269 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 2 | 10 7 | (-) 226 | -0.008600 | | 5 1 1 1 | 6 2 2 2 | 12 7 | (-) 228 | -0.008600 | | 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 261 | 0.003960 | | 5 1 1 1 | 5 3 2 2 | 11 8 | (-) 263 | 0.003960 | | 5 1 1 1 | 2 4 2 2 | 8 9 | (-) 296 | 0.003083 | | 5 1 1 1 | 4 4 2 2 | 10 9 | (-) 298 | 0.003083 | | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.012844 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.012844 | | 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | -0.011215 | | 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | -0.011215 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.009305 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.007239 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | 0.005221 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.006741 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.009305 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.007239 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | 0.005221 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.006741 | | 1 1 5 1 | 4 2 1 2 | 26 7 | (+) 242 | 0.003567 | | 1 1 5 1 | 4 2 1 2 | 26 7 | (-) 242 | 0.004894 | | 1 1 5 1 | 1 2 2 2 | 28 7 | (+) 244 | 0.003567 | | 1 1 5 1 | 1 2 2 2 | 28 7 | (-) 244 | 0.004894 | | 5 3 1 3 | 2 2 3 1 | 14 19 | (-) 662 | 0.004284 | | 5 3 1 3 | 4 2 3 1 | 16 19 | (-) 664 | 0.003725 | | 2 3 6 3 | 2 1 1 1 | 34 18 | (-) 646 | -0.005315 | | 3 3 7 3 | 2 1 1 1 | 36 18 | (-) 648 | -0.003889 | | 5 5 1 5 | 6 2 2 1 | 12 21 | (-) 732 | 0.003725 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 734 | 0.004284 | | 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 1012 | 0.003106 | | 5 5 1 5 | 6 4 1 2 | 6 29 | (-) 1014 | 0.003106 | | 1 5 5 5 | 5 1 2 1 | 32 20 | (+) 716 | -0.006238 | | 1 5 5 5 | 5 1 2 1 | 32 20 | (-) 716 | -0.003889 | | 1 5 5 5 | 2 3 1 2 | 24 28 | (-) 996 | -0.004921 | | 1 5 5 5 | 4 3 1 2 | 26 28 | (-) 998 | -0.004921 | | 2 5 6 5 | 2 1 1 1 | 34 20 | (-) 718 | -0.005315 | | 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003922 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | 0.003692 | | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.010277 | | 6 6 2 6 | 2 1 1 1 | 20 32 | (-) 1136 | -0.003383 | | 6 6 2 6 | 1 2 1 1 | 19 33 | (+) 1171 | 0.003529 | | 6 6 2 6 | 1 2 1 1 | 19 33 | (-) 1171 | 0.005527 | | 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.003093 | | 7 6 3 6 | 1 2 1 1 | 21 33 | (-) 1173 | 0.004511 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013631 | | 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003922 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | 0.003692 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (+) 1206 | -0.011722 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | -0.003093 | | 5 7 1 7 | 5 2 3 1 | 17 35 | (+) 1241 | 0.003688 | | 5 7 1 7 | 5 2 3 1 | 17 35 | (-) 1241 | 0.004511 | | 6 7 2 7 | 2 1 1 1 | 20 34 | (-) 1208 | -0.003383 | | 6 7 2 7 | 1 2 1 1 | 19 35 | (+) 1243 | 0.003529 | | 6 7 2 7 | 1 2 1 1 | 19 35 | (-) 1243 | 0.005527 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.010277 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013631 | | 2 2 5 1 | 2 1 2 2 | 17 3 | (-) 1323 | 0.003011 | | 6 1 1 2 | 1 1 2 1 | 3 7 | (+) 1401 | 0.005137 | | 6 1 1 2 | 1 1 2 1 | 3 7 | (-) 1401 | -0.004133 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.010463 | | 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.010454 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.012318 | | 2 1 5 2 | 2 2 2 1 | 17 8 | (-) 1438 | -0.004568 | | 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | -0.004642 | | 6 6 1 5 | 2 2 3 2 | 6 16 | (-) 1611 | -0.005089 | | 5 6 2 5 | 2 2 1 2 | 8 16 | (+) 1613 | 0.005813 | | 5 6 2 5 | 3 2 1 2 | 9 16 | (-) 1614 | 0.004277 | | 5 6 2 5 | 6 2 1 2 | 12 16 | (-) 1617 | -0.004277 | | 2 6 5 5 | 2 2 2 2 | 17 16 | (-) 1622 | 0.007453 | | 1 6 6 5 | 1 2 1 2 | 18 16 | (+) 1623 | 0.003266 | | 1 6 6 5 | 3 2 1 2 | 20 16 | (-) 1625 | -0.005243 | | 4 6 7 5 | 1 2 1 2 | 23 16 | (-) 1628 | -0.005243 | | 6 5 1 6 | 1 1 3 1 | 5 17 | (-) 1633 | 0.003099 | | 6 5 1 6 | 1 4 2 1 | 3 20 | (-) 1700 | -0.003763 | | 5 5 2 6 | 1 3 1 1 | 7 19 | (-) 1681 | 0.003435 | | 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | -0.004244 | | 2 5 5 6 | 2 3 2 1 | 17 19 | (-) 1691 | -0.003998 | | 6 8 1 7 | 1 1 2 1 | 3 23 | (-) 1769 | 0.003763 | | 4 3 6 1 | 1 1 1 2 | 18 3 | (-) 1853 | 0.003011 | | 7 1 1 3 | 1 1 2 1 | 3 8 | (+) 1953 | 0.005137 | | 7 1 1 3 | 1 1 2 1 | 3 8 | (-) 1953 | -0.004133 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.010463 | | 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.010454 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.012318 | | 4 1 6 3 | 1 2 1 1 | 18 9 | (-) 1991 | -0.004568 | | 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | -0.004642 | | 7 7 1 5 | 2 2 3 2 | 6 16 | (-) 2140 | -0.005089 | | 8 7 2 5 | 1 2 1 2 | 7 16 | (-) 2141 | -0.004277 | | 5 7 3 5 | 2 2 1 2 | 9 16 | (+) 2143 | 0.005813 | | 5 7 3 5 | 3 2 1 2 | 10 16 | (-) 2144 | -0.004277 | | 3 7 5 5 | 2 2 2 2 | 17 16 | (-) 2151 | -0.005243 | | 4 7 6 5 | 1 2 1 2 | 18 16 | (-) 2152 | 0.007453 | | 1 7 7 5 | 1 2 1 2 | 19 16 | (+) 2153 | 0.003266 | | 1 7 7 5 | 3 2 1 2 | 21 16 | (-) 2155 | 0.005243 | | 7 8 1 6 | 1 1 3 1 | 5 17 | (-) 2162 | 0.003099 | | 7 5 1 7 | 1 1 2 1 | 3 18 | (-) 2183 | 0.003763 | | 7 5 1 7 | 1 4 2 1 | 3 21 | (-) 2252 | 0.003763 | | 5 5 3 7 | 1 3 1 1 | 8 20 | (-) 2234 | 0.003435 | | 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | -0.004244 | | 4 5 6 7 | 1 3 1 1 | 18 20 | (-) 2244 | -0.003998 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 2387 | 0.006238 | | 6 7 3 6 | 1 1 1 1 | 6 10 | (+) 2441 | 0.011722 | | 6 7 3 6 | 2 1 1 1 | 7 10 | (+) 2442 | -0.003688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.002899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3222 % Double Excitation Contribution (+/-): 0.1708 % / 0.5069 % ||T1||/||T2|| : 12.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.697065 | | 3 7 | 1 1 | 35 | | -0.697065 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 2 | 10 7 | (-) 226 | -0.009423 | | 5 1 1 1 | 6 2 2 2 | 12 7 | (-) 228 | 0.009423 | | 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 261 | 0.004002 | | 5 1 1 1 | 5 3 2 2 | 11 8 | (-) 263 | -0.004002 | | 5 1 1 1 | 2 4 2 2 | 8 9 | (-) 296 | 0.003392 | | 5 1 1 1 | 4 4 2 2 | 10 9 | (-) 298 | -0.003392 | | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.012447 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.012447 | | 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | -0.012565 | | 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | 0.012565 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.008956 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.010664 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | 0.007012 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.007274 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.008956 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.010664 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | -0.007012 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | -0.007274 | | 1 1 5 1 | 4 2 1 2 | 26 7 | (+) 242 | 0.004569 | | 1 1 5 1 | 4 2 1 2 | 26 7 | (-) 242 | 0.005358 | | 1 1 5 1 | 1 2 2 2 | 28 7 | (+) 244 | -0.004569 | | 1 1 5 1 | 1 2 2 2 | 28 7 | (-) 244 | -0.005358 | | 5 3 1 3 | 2 2 3 1 | 14 19 | (-) 662 | 0.004319 | | 5 3 1 3 | 4 2 3 1 | 16 19 | (+) 664 | -0.003304 | | 2 3 6 3 | 2 1 1 1 | 34 18 | (-) 646 | -0.006038 | | 3 3 7 3 | 2 1 1 1 | 36 18 | (-) 648 | 0.007799 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 734 | -0.004319 | | 1 5 5 5 | 5 1 2 1 | 32 20 | (+) 716 | -0.003373 | | 1 5 5 5 | 5 1 2 1 | 32 20 | (-) 716 | -0.007799 | | 1 5 5 5 | 2 3 1 2 | 24 28 | (-) 996 | -0.006422 | | 1 5 5 5 | 4 3 1 2 | 26 28 | (-) 998 | 0.006422 | | 2 5 6 5 | 2 1 1 1 | 34 20 | (-) 718 | 0.006038 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | 0.004443 | | 5 6 1 6 | 2 2 1 1 | 2 33 | (+) 1154 | -0.009763 | | 6 6 2 6 | 2 1 1 1 | 20 32 | (-) 1136 | -0.004010 | | 6 6 2 6 | 1 2 1 1 | 19 33 | (+) 1171 | 0.003822 | | 6 6 2 6 | 1 2 1 1 | 19 33 | (-) 1171 | 0.005917 | | 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | 0.015805 | | 7 6 3 6 | 1 2 1 1 | 21 33 | (-) 1173 | -0.004110 | | 1 6 5 6 | 4 1 2 1 | 31 32 | (-) 1147 | 0.003321 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015044 | | 5 7 1 7 | 1 1 1 1 | 1 34 | (-) 1189 | 0.003656 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | -0.004443 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (+) 1206 | -0.004107 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | -0.015805 | | 5 7 1 7 | 5 2 3 1 | 17 35 | (+) 1241 | 0.004693 | | 5 7 1 7 | 5 2 3 1 | 17 35 | (-) 1241 | 0.004110 | | 6 7 2 7 | 2 1 1 1 | 20 34 | (-) 1208 | 0.004010 | | 6 7 2 7 | 1 2 1 1 | 19 35 | (+) 1243 | -0.003822 | | 6 7 2 7 | 1 2 1 1 | 19 35 | (-) 1243 | -0.005917 | | 1 7 5 7 | 2 1 2 1 | 29 34 | (-) 1217 | -0.003321 | | 2 7 6 7 | 1 2 1 1 | 33 35 | (-) 1257 | -0.003656 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015044 | | 2 2 5 1 | 2 1 2 2 | 17 3 | (-) 1323 | 0.003302 | | 6 1 1 2 | 1 1 2 1 | 3 7 | (+) 1401 | 0.005124 | | 6 1 1 2 | 1 1 2 1 | 3 7 | (-) 1401 | -0.004615 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.012581 | | 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.010463 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.014841 | | 2 1 5 2 | 2 2 2 1 | 17 8 | (-) 1438 | -0.005400 | | 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | -0.005354 | | 1 1 6 2 | 2 1 1 1 | 19 7 | (-) 1417 | -0.003318 | | 6 6 1 5 | 2 2 3 2 | 6 16 | (-) 1611 | -0.005621 | | 5 6 2 5 | 2 2 1 2 | 8 16 | (+) 1613 | 0.005567 | | 5 6 2 5 | 3 2 1 2 | 9 16 | (-) 1614 | 0.004901 | | 5 6 2 5 | 6 2 1 2 | 12 16 | (-) 1617 | -0.004589 | | 2 6 5 5 | 2 2 2 2 | 17 16 | (-) 1622 | 0.008918 | | 1 6 6 5 | 3 2 1 2 | 20 16 | (-) 1625 | -0.005940 | | 4 6 7 5 | 1 2 1 2 | 23 16 | (-) 1628 | -0.004013 | | 6 5 1 6 | 1 1 3 1 | 5 17 | (-) 1633 | 0.003410 | | 6 5 1 6 | 2 3 3 1 | 6 19 | (-) 1680 | 0.003892 | | 6 5 1 6 | 1 4 2 1 | 3 20 | (-) 1700 | -0.004071 | | 5 5 2 6 | 1 3 1 1 | 7 19 | (-) 1681 | 0.003923 | | 5 5 2 6 | 3 3 1 1 | 9 19 | (-) 1683 | -0.003689 | | 5 5 2 6 | 6 3 1 1 | 12 19 | (-) 1686 | 0.004016 | | 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | -0.004429 | | 2 5 5 6 | 2 3 2 1 | 17 19 | (-) 1691 | -0.004964 | | 4 5 7 6 | 1 3 1 1 | 23 19 | (+) 1697 | -0.005409 | | 4 5 7 6 | 1 3 1 1 | 23 19 | (-) 1697 | 0.004606 | | 2 8 5 7 | 2 1 2 1 | 17 23 | (-) 1783 | -0.003299 | | 4 3 6 1 | 1 1 1 2 | 18 3 | (-) 1853 | -0.003302 | | 7 1 1 3 | 1 1 2 1 | 3 8 | (+) 1953 | -0.005124 | | 7 1 1 3 | 1 1 2 1 | 3 8 | (-) 1953 | 0.004615 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | 0.012581 | | 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | -0.010463 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.014841 | | 4 1 6 3 | 1 2 1 1 | 18 9 | (-) 1991 | 0.005400 | | 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | 0.005354 | | 1 1 7 3 | 2 1 1 1 | 20 8 | (-) 1970 | 0.003318 | | 7 7 1 5 | 2 2 3 2 | 6 16 | (-) 2140 | 0.005621 | | 8 7 2 5 | 1 2 1 2 | 7 16 | (-) 2141 | 0.004589 | | 5 7 3 5 | 2 2 1 2 | 9 16 | (+) 2143 | -0.005567 | | 5 7 3 5 | 3 2 1 2 | 10 16 | (-) 2144 | 0.004901 | | 3 7 5 5 | 2 2 2 2 | 17 16 | (-) 2151 | 0.004013 | | 4 7 6 5 | 1 2 1 2 | 18 16 | (-) 2152 | -0.008918 | | 1 7 7 5 | 3 2 1 2 | 21 16 | (-) 2155 | -0.005940 | | 7 8 1 6 | 1 1 3 1 | 5 17 | (-) 2162 | -0.003410 | | 7 5 1 7 | 2 3 3 1 | 6 20 | (-) 2232 | -0.003892 | | 7 5 1 7 | 1 4 2 1 | 3 21 | (-) 2252 | -0.004071 | | 8 5 2 7 | 1 3 1 1 | 7 20 | (-) 2233 | -0.004016 | | 5 5 3 7 | 1 3 1 1 | 8 20 | (-) 2234 | -0.003923 | | 5 5 3 7 | 3 3 1 1 | 10 20 | (-) 2236 | -0.003689 | | 3 5 5 7 | 2 3 2 1 | 17 20 | (-) 2243 | -0.004606 | | 4 5 6 7 | 1 1 1 1 | 18 18 | (-) 2198 | 0.003299 | | 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.004429 | | 4 5 6 7 | 1 3 1 1 | 18 20 | (-) 2244 | 0.004964 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 2387 | -0.003373 | | 3 2 6 3 | 1 1 1 1 | 10 6 | (+) 2393 | -0.003304 | | 8 7 1 6 | 1 1 2 1 | 2 10 | (-) 2437 | 0.003493 | | 6 7 3 6 | 1 1 1 1 | 6 10 | (+) 2441 | -0.004107 | | 6 7 3 6 | 1 1 1 1 | 6 10 | (-) 2441 | -0.003826 | | 6 7 3 6 | 2 1 1 1 | 7 10 | (+) 2442 | 0.004693 | | 4 7 5 6 | 1 1 2 1 | 9 10 | (-) 2444 | 0.004018 | | 2 7 7 6 | 1 1 1 1 | 12 10 | (+) 2447 | -0.009763 | | 2 7 7 6 | 1 1 1 1 | 12 10 | (-) 2447 | -0.003749 | | 8 6 1 7 | 1 1 2 1 | 2 12 | (-) 2463 | -0.003493 | | 7 6 2 7 | 1 1 1 1 | 4 12 | (-) 2465 | 0.003826 | | 4 6 5 7 | 1 1 2 1 | 9 12 | (-) 2470 | -0.004018 | | 3 6 6 7 | 1 1 1 1 | 10 12 | (-) 2471 | 0.003749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.003293 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0150664855 27.6213641354 2 1.3392141148 36.4418698166 3 1.4649028435 39.8620341046 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.815920445559271 @@ 6 2 -197.491772816276466 @@ 6 3 -197.366084087558875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3581 % Double Excitation Contribution : 4.6419 % ||T1||/||T2|| : 4.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.955872 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.070752 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.099867 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.063163 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.073296 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.048925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7637 % Double Excitation Contribution : 3.2363 % ||T1||/||T2|| : 5.4681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.965730 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.038199 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.045227 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.043306 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.054504 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.043052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9892 % Double Excitation Contribution : 3.0108 % ||T1||/||T2|| : 5.6757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.958477 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.045169 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.043560 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.044778 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.041031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.034703 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9574257185 26.0528790793 2 1.3270099433 36.1097774165 3 1.4150095851 38.5043694816 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.873561212528699 @@ 6 2 -197.503976987791418 @@ 6 3 -197.415977345928439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9421 % Double Excitation Contribution (+/-): 0.1832 % / 0.8747 % ||T1||/||T2|| : 9.6711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.968675 | | 5 2 | 2 1 | 8 | | -0.213405 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.039623 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.030577 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.023767 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.033979 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1267 % Double Excitation Contribution (+/-): 0.1806 % / 0.6927 % ||T1||/||T2|| : 10.6539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.979765 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.025520 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.019198 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.019281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1205 % Double Excitation Contribution (+/-): 0.2219 % / 0.6576 % ||T1||/||T2|| : 10.6161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.963663 | | 5 2 | 2 1 | 8 | | 0.204145 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.027836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018756 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0150664855 27.6213641354 2 1.3392141148 36.4418698166 3 1.4649028435 39.8620341046 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.815920445559271 @@ 7 2 -197.491772816276466 @@ 7 3 -197.366084087558903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3581 % Double Excitation Contribution : 4.6419 % ||T1||/||T2|| : 4.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.955872 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.070752 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.099867 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.063163 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.073296 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.048925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7637 % Double Excitation Contribution : 3.2363 % ||T1||/||T2|| : 5.4681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.965730 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.038199 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.045227 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.054504 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.043306 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.043052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9892 % Double Excitation Contribution : 3.0108 % ||T1||/||T2|| : 5.6757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.958477 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.045169 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.043560 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.044778 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.041031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.034703 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9574257185 26.0528790793 2 1.3270099433 36.1097774165 3 1.4150095851 38.5043694816 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.873561212528699 @@ 7 2 -197.503976987791447 @@ 7 3 -197.415977345928439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9421 % Double Excitation Contribution (+/-): 0.1832 % / 0.8747 % ||T1||/||T2|| : 9.6711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.968675 | | 5 3 | 2 1 | 9 | | -0.213405 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.039623 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.030577 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.023767 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.033979 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1267 % Double Excitation Contribution (+/-): 0.1806 % / 0.6927 % ||T1||/||T2|| : 10.6539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.979765 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.025520 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.019198 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.019281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1205 % Double Excitation Contribution (+/-): 0.2219 % / 0.6576 % ||T1||/||T2|| : 10.6161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.963663 | | 5 3 | 2 1 | 9 | | 0.204145 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.027836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018756 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3034535493 35.4687753288 2 1.3098515797 35.6428745941 3 1.6058475222 43.6973339091 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.527533381789766 @@ 8 2 -197.521135351320453 @@ 8 3 -197.225139408855256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.4688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7100 % Double Excitation Contribution : 2.2900 % ||T1||/||T2|| : 6.5320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.695078 | | 3 6 | 1 1 | 10 | | -0.695078 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.035706 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.035706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7982 % Double Excitation Contribution : 2.2018 % ||T1||/||T2|| : 6.6647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.696126 | | 3 6 | 1 1 | 10 | | 0.696127 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.029849 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.029849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.6973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8709 % Double Excitation Contribution : 99.1291 % ||T1||/||T2|| : 0.0937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.037994 | | 3 6 | 1 1 | 10 | | -0.037994 | | 6 3 | 1 1 | 6 | | 0.052790 | | 7 2 | 1 1 | 4 | | -0.052786 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.670703 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.670699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.018664 Printed all double excitations greater than 0.199127 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2635804638 34.3837734808 2 1.3031581663 35.4607375495 3 1.6117872779 43.8589628831 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.567406467248844 @@ 8 2 -197.527828764755185 @@ 8 3 -197.219199653175423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3222 % Double Excitation Contribution (+/-): 0.1708 % / 0.5069 % ||T1||/||T2|| : 12.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.697065 | | 3 6 | 1 1 | 10 | | 0.697065 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.009423 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009423 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004569 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005358 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004569 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005358 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.004002 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.004002 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003392 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003392 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.012447 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.012447 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.008956 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.010664 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.008956 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.010664 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012565 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012565 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007012 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.007274 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007012 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007274 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.007999 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.005838 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003304 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003372 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.005838 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.007999 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006422 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006422 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.005484 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004059 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004542 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.003807 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007789 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.004106 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.012025 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.007711 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.004847 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.012025 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007789 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.004847 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.009763 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007711 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004059 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.004542 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004455 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005484 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.003807 | | 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | 0.003302 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.005124 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004615 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.012581 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.014840 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.005356 | | 1 4 6 2 | 3 1 1 1 | 20 7 | (-) 626 | -0.003318 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010464 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.005403 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005621 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004901 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005567 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004590 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005940 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.008917 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004013 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003409 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003892 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.004071 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003689 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003923 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004016 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.004431 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004965 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | 0.005409 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | -0.004606 | | 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003299 | | 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | 0.003302 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005124 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004615 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.012581 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010464 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.014840 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.005403 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.005356 | | 1 1 7 2 | 1 2 1 1 | 19 8 | (-) 1177 | -0.003318 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005621 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005567 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004590 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004901 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008917 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.004013 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005940 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003409 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.004071 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003892 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003923 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004016 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003689 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.004431 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004965 | | 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003299 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | 0.004606 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003372 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003304 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.004443 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003493 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003321 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004106 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007606 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004455 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | -0.004018 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.004443 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004190 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011081 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003493 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.009763 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.006449 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004190 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007606 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.006449 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011081 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003321 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.003293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2231 % Double Excitation Contribution (+/-): 0.2114 % / 0.5655 % ||T1||/||T2|| : 11.3010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.700153 | | 3 6 | 1 1 | 10 | | -0.700153 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009477 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009477 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005047 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.005863 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005047 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005863 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.004012 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.004012 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.012983 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.012983 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.009561 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.011688 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.009561 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.011688 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.012968 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012968 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007698 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008092 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007698 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008092 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008530 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006173 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.003576 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006173 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008530 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006876 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006876 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005652 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004465 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004398 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003698 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004455 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | 0.003534 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.008180 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005092 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.014888 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.004055 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.008743 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | -0.003534 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.014888 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008180 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.004055 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010928 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008743 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.004465 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.004398 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004635 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005652 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004455 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.005000 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.004679 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.013019 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.009447 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.004338 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.010695 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004076 | | 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.003871 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005871 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004868 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005735 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004868 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004240 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.009916 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004240 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.004017 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003882 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003666 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003882 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.008748 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.009093 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003874 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.011414 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.009576 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | 0.004183 | | 1 5 6 7 | 1 4 1 1 | 18 21 | (-) 946 | -0.003847 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005000 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004679 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.013019 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010695 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.009447 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | 0.004076 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | 0.004338 | | 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.003871 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005871 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005735 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004868 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004868 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.009916 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004240 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004240 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.004017 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003666 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003882 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003882 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.009093 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.009576 | | 3 5 5 6 | 2 6 2 1 | 17 22 | (-) 1497 | 0.003847 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.003874 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003576 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.004552 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003534 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.005092 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.010667 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.004635 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004055 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.003698 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.004552 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.003960 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.011735 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | -0.003534 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010928 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.005376 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.003960 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.010667 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.005376 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011735 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.003526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4911 % Double Excitation Contribution (+/-): 0.2156 % / 96.2933 % ||T1||/||T2|| : 0.1902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.053743 | | 3 6 | 1 1 | 10 | | 0.053743 | | 6 3 | 1 1 | 6 | | 0.118391 | | 7 2 | 1 1 | 4 | | 0.118391 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.661038 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.661038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.037369 Printed all double excitations greater than 0.196478 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -198.8309869310528768 Iter. 1: Coupled cluster CC3 energy : -198.8352148460406283 Iter. 2: Coupled cluster CC3 energy : -198.8351169279766566 Iter. 3: Coupled cluster CC3 energy : -198.8351947644340783 Iter. 4: Coupled cluster CC3 energy : -198.8351932108910489 Iter. 5: Coupled cluster CC3 energy : -198.8351919250682442 Iter. 6: Coupled cluster CC3 energy : -198.8351919948030400 Iter. 7: Coupled cluster CC3 energy : -198.8351919989181624 CC3 energy converged to within 0.10D-07 is -198.835191998918 Final 2-norm of the CC vector function: 1.17806239D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.4605857228 Total RSTAR energy: -198.8309869311 Total CC3 energy: -198.8351919989 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2617 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.437502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2093537000 32.9081881770 2 1.2202506737 33.2047099139 3 1.4079561325 38.3124352713 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.625838298896610 @@ 1 2 -197.614941325242000 @@ 1 3 -197.427235866453628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5936 % Double Excitation Contribution : 98.4064 % ||T1||/||T2|| : 0.1273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.088364 | | 7 7 | 1 1 | 34 | | -0.088364 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.634334 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.259823 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.634334 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.259823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.025248 Printed all double excitations greater than 0.198400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1868 % Double Excitation Contribution : 80.8132 % ||T1||/||T2|| : 0.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.415894 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.568262 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.230711 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.568262 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.230711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.087606 Printed all double excitations greater than 0.179792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2623 % Double Excitation Contribution : 12.7377 % ||T1||/||T2|| : 2.6174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.911197 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.159289 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.072273 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.159289 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.072273 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.103380 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.089345 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.085787 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.085787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.186829 Printed all double excitations greater than 0.071380 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= 1.407956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.210146 32.929742 2 1.220908 33.222609 3 1.408030 38.314450 Converged root to diff. -0.000074 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.427161812387027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6016 % Double Excitation Contribution : 98.3984 % ||T1||/||T2|| : 0.1276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.088588 | | 7 7 | 1 1 | 34 | | -0.088588 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.634207 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.259919 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.634207 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.259919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.025311 Printed all double excitations greater than 0.198392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3002 % Double Excitation Contribution : 80.6998 % ||T1||/||T2|| : 0.4890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.417153 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.567783 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.230606 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.567783 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.230606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.087864 Printed all double excitations greater than 0.179666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2271 % Double Excitation Contribution : 12.7729 % ||T1||/||T2|| : 2.6132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.911024 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.159763 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.072483 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.159763 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.072483 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.103288 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.089287 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.085884 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.085884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.186791 Printed all double excitations greater than 0.071478 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= 1.220908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.214937 33.060115 2 1.224878 33.330616 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= 1.224878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.214840 33.057476 2 1.224809 33.328761 Converged root to diff. 0.000068 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.610382533754319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6692 % Double Excitation Contribution : 98.3308 % ||T1||/||T2|| : 0.1303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.090471 | | 7 7 | 1 1 | 34 | | -0.090471 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.633415 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.260443 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.633415 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.260443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.025839 Printed all double excitations greater than 0.198324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0100 % Double Excitation Contribution : 79.9900 % ||T1||/||T2|| : 0.5002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.424895 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.564796 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.229933 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.564796 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.229933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.089465 Printed all double excitations greater than 0.178874 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.214840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.215085 33.064156 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.215085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.215080 33.064003 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.620112215614313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6706 % Double Excitation Contribution : 98.3294 % ||T1||/||T2|| : 0.1303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.090509 | | 7 7 | 1 1 | 34 | | -0.090509 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.633385 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.260466 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.633385 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.260466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.025850 Printed all double excitations greater than 0.198322 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.422797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2866195623 35.0106992421 2 1.3822640746 37.6133188126 3 1.4228237141 38.7170027478 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.548572436606406 @@ 1 2 -197.452927924352537 @@ 1 3 -197.412368284803080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1546 % Double Excitation Contribution (+/-): 0.1941 % / 0.6513 % ||T1||/||T2|| : 10.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.821074 | | 6 6 | 1 1 | 32 | | 0.340193 | | 7 7 | 1 1 | 34 | | 0.340193 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.019463 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2550 % Double Excitation Contribution (+/-): 0.1641 % / 0.5810 % ||T1||/||T2|| : 11.5422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.221889 | | 3 3 | 1 1 | 18 | | 0.221889 | | 5 5 | 1 2 | 26 | | -0.502992 | | 6 6 | 1 1 | 32 | | 0.545542 | | 7 7 | 1 1 | 34 | | 0.545542 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.018366 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.018366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4429 % Double Excitation Contribution (+/-): 0.1377 % / 0.4193 % ||T1||/||T2|| : 13.3609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.221148 | | 3 3 | 1 1 | 18 | | -0.221148 | | 6 6 | 1 1 | 32 | | 0.669471 | | 7 7 | 1 1 | 34 | | -0.669471 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014927 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= 1.422824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.286620 35.010700 2 1.382264 37.613319 3 1.422824 38.717003 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.412368273363626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1546 % Double Excitation Contribution (+/-): 0.1941 % / 0.6513 % ||T1||/||T2|| : 10.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.821074 | | 6 6 | 1 1 | 32 | | 0.340193 | | 7 7 | 1 1 | 34 | | 0.340193 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.019463 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2550 % Double Excitation Contribution (+/-): 0.1641 % / 0.5810 % ||T1||/||T2|| : 11.5422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.221889 | | 3 3 | 1 1 | 18 | | 0.221889 | | 5 5 | 1 2 | 26 | | -0.502992 | | 6 6 | 1 1 | 32 | | 0.545542 | | 7 7 | 1 1 | 34 | | 0.545542 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.018366 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.018366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4429 % Double Excitation Contribution (+/-): 0.1377 % / 0.4193 % ||T1||/||T2|| : 13.3609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.221148 | | 3 3 | 1 1 | 18 | | -0.221148 | | 6 6 | 1 1 | 32 | | 0.669471 | | 7 7 | 1 1 | 34 | | -0.669471 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014927 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= 1.382264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.286596 35.010050 2 1.382265 37.613335 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.452927324389407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.0101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1546 % Double Excitation Contribution (+/-): 0.1941 % / 0.6513 % ||T1||/||T2|| : 10.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.821098 | | 6 6 | 1 1 | 32 | | 0.340167 | | 7 7 | 1 1 | 34 | | 0.340167 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.019463 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2554 % Double Excitation Contribution (+/-): 0.1639 % / 0.5807 % ||T1||/||T2|| : 11.5456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.221866 | | 3 3 | 1 1 | 18 | | 0.221866 | | 5 5 | 1 2 | 26 | | -0.503026 | | 6 6 | 1 1 | 32 | | 0.545539 | | 7 7 | 1 1 | 34 | | 0.545539 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.018354 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.018354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017258 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.286596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.286600 35.010165 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.548592068453701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1564 % Double Excitation Contribution (+/-): 0.1936 % / 0.6500 % ||T1||/||T2|| : 10.8415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.821134 | | 6 6 | 1 1 | 32 | | 0.340170 | | 7 7 | 1 1 | 34 | | 0.340170 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.019438 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018370 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.727354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6086221782 16.5614519310 2 1.2624285796 34.3524291162 3 1.7258316744 46.9622687734 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.226569820669539 @@ 2 2 -197.572763419352839 @@ 2 3 -197.109360324534379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4352 % Double Excitation Contribution : 2.5648 % ||T1||/||T2|| : 6.1635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.967340 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.032934 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.044922 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.051093 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.032560 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.032694 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1324 % Double Excitation Contribution : 4.8676 % ||T1||/||T2|| : 4.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.950532 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.044362 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.062891 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.052736 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.084664 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.063279 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.061232 | | 2 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.047643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0755 % Double Excitation Contribution : 2.9245 % ||T1||/||T2|| : 5.7614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.978747 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.039307 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.048652 | | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.057068 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.045739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034202 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= 1.725832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608622 16.561442 2 1.262428 34.352401 3 1.725832 46.962274 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 -197.109360130010373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4352 % Double Excitation Contribution : 2.5648 % ||T1||/||T2|| : 6.1635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.967340 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.032934 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.044922 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.051093 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.032560 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.032694 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1324 % Double Excitation Contribution : 4.8676 % ||T1||/||T2|| : 4.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.950533 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.044362 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.062891 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.052736 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.084664 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.063279 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.061232 | | 2 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.047643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0755 % Double Excitation Contribution : 2.9245 % ||T1||/||T2|| : 5.7614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.978747 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.039307 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.048652 | | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.057068 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.045739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034202 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= 1.262428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608594 16.560672 2 1.262319 34.349448 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= 1.262319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608594 16.560672 2 1.262319 34.349446 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.572873035997134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4530 % Double Excitation Contribution : 2.5470 % ||T1||/||T2|| : 6.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.967542 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.032794 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.044799 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.050768 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.032413 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.032528 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2104 % Double Excitation Contribution : 4.7896 % ||T1||/||T2|| : 4.4585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.951199 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.044013 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.061876 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.052337 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.083741 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.062501 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.060604 | | 2 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.047154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195152 Printed all double excitations greater than 0.043770 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608593 16.560657 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.226599042173518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4736 % Double Excitation Contribution : 2.5264 % ||T1||/||T2|| : 6.2114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.967767 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.032634 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.044657 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.050381 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.032251 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.032341 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197457 Printed all double excitations greater than 0.031789 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.697418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5375638647 14.6278568604 2 1.2321624952 33.5288470651 3 1.6959819282 46.1500158610 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.297628134195122 @@ 2 2 -197.603029503749468 @@ 2 3 -197.139210070734435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2121 % Double Excitation Contribution (+/-): 0.1758 % / 0.6121 % ||T1||/||T2|| : 11.2216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.970437 | | 5 6 | 2 1 | 18 | | -0.216922 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.024430 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027382 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6050 % Double Excitation Contribution (+/-): 0.2925 % / 1.1025 % ||T1||/||T2|| : 8.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.210670 | | 5 6 | 2 1 | 18 | | 0.956237 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.024256 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.029547 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.027397 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024459 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024299 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.033464 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.030016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1250 % Double Excitation Contribution (+/-): 0.1736 % / 0.7014 % ||T1||/||T2|| : 10.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.965120 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.030789 | | 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.021493 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.021436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018708 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= 1.695982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537563 14.627833 2 1.232160 33.528784 3 1.695982 46.150008 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 -197.139210376778806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2121 % Double Excitation Contribution (+/-): 0.1758 % / 0.6121 % ||T1||/||T2|| : 11.2216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.970437 | | 5 6 | 2 1 | 18 | | -0.216920 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.024430 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027382 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6050 % Double Excitation Contribution (+/-): 0.2925 % / 1.1025 % ||T1||/||T2|| : 8.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.210666 | | 5 6 | 2 1 | 18 | | 0.956238 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.024256 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.029547 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.027397 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024459 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024299 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.033464 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.030016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1250 % Double Excitation Contribution (+/-): 0.1736 % / 0.7014 % ||T1||/||T2|| : 10.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.965120 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.030789 | | 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.021493 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.021436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018708 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= 1.232160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537532 14.626996 2 1.232026 33.525142 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= 1.232026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537532 14.626994 2 1.232026 33.525138 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.603165825841160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2179 % Double Excitation Contribution (+/-): 0.1748 % / 0.6073 % ||T1||/||T2|| : 11.2635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.970597 | | 5 6 | 2 1 | 18 | | -0.216348 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.024230 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027250 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6267 % Double Excitation Contribution (+/-): 0.2885 % / 1.0848 % ||T1||/||T2|| : 8.4745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.209549 | | 5 6 | 2 1 | 18 | | 0.956689 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.024101 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.028974 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.027138 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024173 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.023973 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.033062 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.029706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023438 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537531 14.626964 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.297660940090282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2250 % Double Excitation Contribution (+/-): 0.1736 % / 0.6014 % ||T1||/||T2|| : 11.3153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.970784 | | 5 6 | 2 1 | 18 | | -0.215689 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.023973 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027085 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017607 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.727354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6086221782 16.5614519310 2 1.2624285796 34.3524291162 3 1.7258316744 46.9622687734 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.226569820669511 @@ 3 2 -197.572763419352839 @@ 3 3 -197.109360324534379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4352 % Double Excitation Contribution : 2.5648 % ||T1||/||T2|| : 6.1635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.967340 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.032934 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.044922 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.051093 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042630 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.032694 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.032560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1324 % Double Excitation Contribution : 4.8676 % ||T1||/||T2|| : 4.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.950532 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.063279 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.052736 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.084664 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.044362 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.062891 | | 8 1 2 5 | 1 4 1 2 | 7 31 | 1801 | -0.047643 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.061232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0755 % Double Excitation Contribution : 2.9245 % ||T1||/||T2|| : 5.7614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.978747 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.048652 | | 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.039307 | | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.057068 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.045739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034202 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= 1.725832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608622 16.561442 2 1.262428 34.352401 3 1.725832 46.962274 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 -197.109360130010401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4352 % Double Excitation Contribution : 2.5648 % ||T1||/||T2|| : 6.1635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.967340 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.032934 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.044922 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.051093 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042630 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.032694 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.032560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1324 % Double Excitation Contribution : 4.8676 % ||T1||/||T2|| : 4.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.950533 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.063279 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.052736 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.084664 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.044362 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.062891 | | 8 1 2 5 | 1 4 1 2 | 7 31 | 1801 | -0.047643 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.061232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0755 % Double Excitation Contribution : 2.9245 % ||T1||/||T2|| : 5.7614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.978747 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.048652 | | 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.039307 | | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.057068 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.045739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034202 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= 1.262428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608594 16.560672 2 1.262319 34.349448 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= 1.262319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608594 16.560672 2 1.262319 34.349446 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.572873035997134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4530 % Double Excitation Contribution : 2.5470 % ||T1||/||T2|| : 6.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.967542 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.032794 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.044799 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.050768 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042449 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.032528 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.032413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2104 % Double Excitation Contribution : 4.7896 % ||T1||/||T2|| : 4.4585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.951199 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.062501 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.052337 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.083741 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.044013 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.061876 | | 8 1 2 5 | 1 4 1 2 | 7 31 | 1801 | -0.047154 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.060604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195152 Printed all double excitations greater than 0.043770 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608593 16.560657 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.226599042173518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4736 % Double Excitation Contribution : 2.5264 % ||T1||/||T2|| : 6.2114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.967767 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.032634 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.044657 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.050381 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042234 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.032341 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.032251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197457 Printed all double excitations greater than 0.031789 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.697418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5375638647 14.6278568604 2 1.2321624952 33.5288470651 3 1.6959819282 46.1500158610 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.297628134195122 @@ 3 2 -197.603029503749468 @@ 3 3 -197.139210070734464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2121 % Double Excitation Contribution (+/-): 0.1758 % / 0.6121 % ||T1||/||T2|| : 11.2216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.970437 | | 5 7 | 2 1 | 19 | | -0.216922 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.024430 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021431 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6050 % Double Excitation Contribution (+/-): 0.2925 % / 1.1025 % ||T1||/||T2|| : 8.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.210670 | | 5 7 | 2 1 | 19 | | 0.956237 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.033464 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.027397 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024459 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.024256 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.029547 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024299 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.030016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1250 % Double Excitation Contribution (+/-): 0.1736 % / 0.7014 % ||T1||/||T2|| : 10.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.965120 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.030789 | | 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.021493 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.021436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018708 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= 1.695982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537563 14.627833 2 1.232160 33.528784 3 1.695982 46.150008 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 -197.139210376778834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2121 % Double Excitation Contribution (+/-): 0.1758 % / 0.6121 % ||T1||/||T2|| : 11.2216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.970437 | | 5 7 | 2 1 | 19 | | -0.216920 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.024430 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021431 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6050 % Double Excitation Contribution (+/-): 0.2925 % / 1.1025 % ||T1||/||T2|| : 8.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.210666 | | 5 7 | 2 1 | 19 | | 0.956238 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.033464 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.027397 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024459 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.024256 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.029547 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024299 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.030016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1250 % Double Excitation Contribution (+/-): 0.1736 % / 0.7014 % ||T1||/||T2|| : 10.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.965120 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.030789 | | 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.021493 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.021436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018708 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= 1.232160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537532 14.626996 2 1.232026 33.525142 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= 1.232026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537532 14.626994 2 1.232026 33.525138 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.603165825841160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2179 % Double Excitation Contribution (+/-): 0.1748 % / 0.6073 % ||T1||/||T2|| : 11.2635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.970597 | | 5 7 | 2 1 | 19 | | -0.216348 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.024230 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021338 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6267 % Double Excitation Contribution (+/-): 0.2885 % / 1.0848 % ||T1||/||T2|| : 8.4745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.209549 | | 5 7 | 2 1 | 19 | | 0.956689 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.033062 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.027138 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024173 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.024101 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.028974 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.023973 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.029706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023438 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537531 14.626964 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.297660940090282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2250 % Double Excitation Contribution (+/-): 0.1736 % / 0.6014 % ||T1||/||T2|| : 11.3153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.970784 | | 5 7 | 2 1 | 19 | | -0.215689 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.023973 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021222 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017607 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.484293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2080762496 32.8734269829 2 1.4685740066 39.9619315331 3 1.4821873876 40.3323704765 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.627115749313361 @@ 4 2 -197.366617992365804 @@ 4 3 -197.353004611268375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8605 % Double Excitation Contribution : 99.1395 % ||T1||/||T2|| : 0.0932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.064924 | | 7 6 | 1 1 | 10 | | -0.064924 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.937484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.018552 Printed all double excitations greater than 0.199138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9506 % Double Excitation Contribution : 2.0494 % ||T1||/||T2|| : 6.9133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.680442 | | 7 6 | 1 1 | 10 | | 0.680442 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011610 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005860 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.010056 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.010056 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005818 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005818 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006447 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006447 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011610 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.010056 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.010056 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.013340 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011856 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011856 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005860 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005818 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005818 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006447 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006447 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011856 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.013340 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011856 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007834 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.006387 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007834 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007476 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.006387 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007834 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007834 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007476 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007476 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007476 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006463 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006463 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006686 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006686 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007860 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.011245 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.011008 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.013517 | | 4 5 1 5 | 1 6 2 2 | 2 31 | 921 | 0.006083 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006463 | | 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | -0.006635 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006646 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.019229 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007860 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.011245 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.011008 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.014432 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.023183 | | 7 5 6 5 | 1 6 1 1 | 10 25 | 851 | -0.006083 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006463 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.023183 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.014432 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007860 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.019229 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.023183 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.023183 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.013517 | | 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | 0.006635 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006646 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007860 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.008176 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006998 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.007829 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.007829 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006602 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005980 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.005980 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | 0.008176 | | 1 5 7 2 | 1 2 1 1 | 19 8 | 1164 | 0.005993 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006998 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.007829 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.005980 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006602 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.007829 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.005980 | | 8 1 2 6 | 1 3 1 1 | 7 20 | 1428 | -0.005993 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007481 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007481 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007481 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007481 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.008208 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012125 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.024394 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.023803 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.016836 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013413 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.019667 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012125 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.007234 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.005962 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013413 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.008208 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.024595 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.009997 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.016836 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013413 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.024595 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.024394 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.007234 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.005962 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013413 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.009997 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.019667 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.023803 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006293 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.010279 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.010436 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.027916 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.015825 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.010436 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.007298 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.027916 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.015825 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.010279 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.006293 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.007298 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.010436 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.005726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7078 % Double Excitation Contribution : 3.2922 % ||T1||/||T2|| : 5.4198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.681050 | | 7 6 | 1 1 | 10 | | 0.681050 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.094510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196680 Printed all double excitations greater than 0.036289 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= 1.482187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.208134 32.875009 2 1.468573 39.961910 3 1.482187 40.332367 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.353004747702215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8609 % Double Excitation Contribution : 99.1391 % ||T1||/||T2|| : 0.0932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.064940 | | 7 6 | 1 1 | 10 | | -0.064940 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.937482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.018557 Printed all double excitations greater than 0.199137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9506 % Double Excitation Contribution : 2.0494 % ||T1||/||T2|| : 6.9133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.680442 | | 7 6 | 1 1 | 10 | | 0.680442 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011610 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005860 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.010056 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.010056 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005818 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005818 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006447 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006447 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011610 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.010056 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.010056 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.013340 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011856 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011856 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005860 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005818 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005818 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006447 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006447 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011856 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.013340 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011856 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007834 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.006387 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007834 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007476 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.006387 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007834 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007834 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007476 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007476 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007476 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006463 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006463 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006686 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006686 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007860 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.011245 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.011008 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.013517 | | 4 5 1 5 | 1 6 2 2 | 2 31 | 921 | 0.006083 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006463 | | 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | -0.006635 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006646 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.019229 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007860 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.011245 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.011008 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.014432 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.023183 | | 7 5 6 5 | 1 6 1 1 | 10 25 | 851 | -0.006083 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006463 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.023183 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.014432 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007860 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.019229 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.023183 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.023183 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.013517 | | 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | 0.006635 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006646 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007860 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.008176 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006998 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.007829 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.007829 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006602 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005980 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.005980 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | 0.008176 | | 1 5 7 2 | 1 2 1 1 | 19 8 | 1164 | 0.005993 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006998 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.007829 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.005980 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006602 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.007829 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.005980 | | 8 1 2 6 | 1 3 1 1 | 7 20 | 1428 | -0.005993 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007481 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007481 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007481 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007481 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.008208 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012125 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.024394 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.023803 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.016836 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013413 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.019667 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012125 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.007234 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.005962 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013413 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.008208 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.024595 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.009997 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.016836 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013413 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.024595 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.024394 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.007234 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.005962 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013413 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.009997 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.019667 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.023803 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006293 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.010279 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.010436 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.027916 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.015825 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.010436 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.007298 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.027916 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.015825 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.010279 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.006293 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.007298 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.010436 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.005726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7074 % Double Excitation Contribution : 3.2926 % ||T1||/||T2|| : 5.4195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.681049 | | 7 6 | 1 1 | 10 | | 0.681049 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.094528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196680 Printed all double excitations greater than 0.036291 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= 1.468573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.208508 32.885188 2 1.468568 39.961772 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.366623868991098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8625 % Double Excitation Contribution : 99.1375 % ||T1||/||T2|| : 0.0933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.065000 | | 7 6 | 1 1 | 10 | | -0.065000 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.937416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.018574 Printed all double excitations greater than 0.199136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9506 % Double Excitation Contribution : 2.0494 % ||T1||/||T2|| : 6.9133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.680442 | | 7 6 | 1 1 | 10 | | 0.680442 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011610 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005860 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.010056 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.010056 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005818 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005818 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006447 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006447 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011610 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.010056 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.010056 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.013340 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011856 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011856 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005860 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005818 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005818 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006447 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006447 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011856 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.013340 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011856 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007834 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.006387 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007834 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007476 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.006387 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007834 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007834 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007476 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007476 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007476 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006463 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006463 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006686 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006686 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007860 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.011245 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.011008 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.013517 | | 4 5 1 5 | 1 6 2 2 | 2 31 | 921 | 0.006083 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006463 | | 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | -0.006635 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006646 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.019229 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007860 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.011245 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.011008 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.014432 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.023183 | | 7 5 6 5 | 1 6 1 1 | 10 25 | 851 | -0.006083 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006463 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.023183 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.014432 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007860 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.019229 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.023183 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.023183 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.013517 | | 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | 0.006635 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006646 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007860 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.008176 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006998 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.007829 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.007829 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006602 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005980 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.005980 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | 0.008176 | | 1 5 7 2 | 1 2 1 1 | 19 8 | 1164 | 0.005993 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006998 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.007829 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.005980 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006602 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.007829 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.005980 | | 8 1 2 6 | 1 3 1 1 | 7 20 | 1428 | -0.005993 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007481 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007481 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007481 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007481 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.008208 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012125 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.024394 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.023803 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.016836 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013413 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.019667 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012125 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.007234 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.005962 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013413 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.008208 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.024595 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.009997 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.016836 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013413 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.024595 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.024394 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.007234 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.005962 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013413 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.009997 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.019667 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.023803 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006293 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.010279 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.010436 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.027916 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.015825 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.010436 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.007298 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.027916 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.015825 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.010279 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.006293 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.007298 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.010436 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.005726 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.208508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.215240 33.068375 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.215240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.215076 33.063890 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.215076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.215080 33.064000 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.620112320736865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9140 % Double Excitation Contribution : 99.0860 % ||T1||/||T2|| : 0.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.066947 | | 7 6 | 1 1 | 10 | | -0.066947 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.936279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.019120 Printed all double excitations greater than 0.199084 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.471795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1662364572 31.7349083162 2 1.4228274760 38.7171051127 3 1.4699607904 39.9996678403 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.668955541728877 @@ 4 2 -197.412364522964452 @@ 4 3 -197.365231208548948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7512 % Double Excitation Contribution (+/-): 0.2122 % / 97.0366 % ||T1||/||T2|| : 0.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.115751 | | 7 6 | 1 1 | 10 | | -0.115751 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.935056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.033174 Printed all double excitations greater than 0.197230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4425 % Double Excitation Contribution (+/-): 0.1379 % / 0.4197 % ||T1||/||T2|| : 13.3554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.221206 | | 3 2 | 1 1 | 4 | | 0.221206 | | 6 7 | 1 1 | 12 | | 0.669450 | | 7 6 | 1 1 | 10 | | 0.669450 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005542 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004210 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.005277 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.008839 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.003016 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005685 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004995 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004654 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004342 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003244 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005542 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004654 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004342 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004995 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007985 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003982 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005783 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004210 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.005277 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.008839 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.003016 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005685 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003244 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005783 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007985 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003982 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003023 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003812 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003023 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003812 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003668 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004132 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003668 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.003522 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003440 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004632 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003440 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004632 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.003522 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003676 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005680 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.005571 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006556 | | 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003160 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003168 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003569 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003428 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009683 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.004647 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003850 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003676 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005680 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.005571 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007567 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006280 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011255 | | 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003160 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003168 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007126 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007567 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006280 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009683 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.004647 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007126 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011255 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006556 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003569 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003428 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003850 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005054 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003367 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003815 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005054 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003367 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003815 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003638 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003240 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003638 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.003621 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005774 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.011173 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.010829 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.008987 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011009 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003892 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007711 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003793 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007971 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005774 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.003189 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006536 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.003621 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.012066 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.004743 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003892 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007711 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006536 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.012066 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.011173 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.010829 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.003189 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003793 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.004743 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007971 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.008987 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011009 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003773 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003976 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011147 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005699 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005471 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003046 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011147 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005699 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003773 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003976 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003046 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 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 : 39.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0518 % Double Excitation Contribution (+/-): 0.1836 % / 0.7646 % ||T1||/||T2|| : 10.2205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.682994 | | 7 6 | 1 1 | 10 | | 0.682994 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.043516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019476 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= 1.469961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.166291 31.736397 2 1.422827 38.717083 3 1.469960 39.999649 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.365231885641009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7524 % Double Excitation Contribution (+/-): 0.2122 % / 97.0354 % ||T1||/||T2|| : 0.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.115776 | | 7 6 | 1 1 | 10 | | -0.115776 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.935050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.033181 Printed all double excitations greater than 0.197228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4425 % Double Excitation Contribution (+/-): 0.1379 % / 0.4197 % ||T1||/||T2|| : 13.3554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.221206 | | 3 2 | 1 1 | 4 | | 0.221206 | | 6 7 | 1 1 | 12 | | 0.669450 | | 7 6 | 1 1 | 10 | | 0.669450 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005542 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004210 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.005277 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.008839 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.003016 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005685 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004995 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004654 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004342 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003244 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005542 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004654 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004342 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004995 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007985 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003982 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005783 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004210 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.005277 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.008839 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.003016 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005685 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003244 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005783 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007985 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003982 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003023 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003812 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003023 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003812 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003668 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004132 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003668 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.003522 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003440 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004632 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003440 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004632 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.003522 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003676 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005680 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.005571 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006556 | | 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003160 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003168 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003569 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003428 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009683 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.004647 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003850 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003676 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005680 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.005571 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007567 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006280 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011255 | | 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003160 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003168 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007126 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007567 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006280 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009683 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.004647 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007126 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011255 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006556 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003569 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003428 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003850 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005054 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003367 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003815 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005054 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003367 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003815 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003638 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003240 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003638 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.003621 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005774 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.011173 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.010829 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.008987 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011009 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003892 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007711 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003793 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007971 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005774 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.003189 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006536 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.003621 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.012066 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.004743 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003892 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007711 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006536 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.012066 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.011173 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.010829 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.003189 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003793 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.004743 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007971 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.008987 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011009 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003773 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003976 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011147 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005699 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005471 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003046 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011147 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005699 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003773 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003976 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003046 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 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 : 39.9996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0517 % Double Excitation Contribution (+/-): 0.1836 % / 0.7647 % ||T1||/||T2|| : 10.2201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.682994 | | 7 6 | 1 1 | 10 | | 0.682994 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.043523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019476 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= 1.422827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.167682 31.774256 2 1.422825 38.717043 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.412366788457888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.7743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7819 % Double Excitation Contribution (+/-): 0.2121 % / 97.0060 % ||T1||/||T2|| : 0.1692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.116407 | | 7 6 | 1 1 | 10 | | -0.116407 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.934733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.033358 Printed all double excitations greater than 0.197198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.7170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4430 % Double Excitation Contribution (+/-): 0.1377 % / 0.4193 % ||T1||/||T2|| : 13.3612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.221173 | | 3 2 | 1 1 | 4 | | 0.221173 | | 6 7 | 1 1 | 12 | | 0.669463 | | 7 6 | 1 1 | 10 | | 0.669463 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005541 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004207 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.005276 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.008829 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.003011 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005680 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004995 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004652 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004342 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003244 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005541 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004652 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004342 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004995 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007983 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003982 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005782 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004207 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.005276 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.008829 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.003011 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005680 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003244 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005782 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007983 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003982 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003022 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003811 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003022 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003811 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003667 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004131 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003667 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.003520 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003437 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004626 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003437 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004626 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.003520 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003676 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005680 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.005569 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006557 | | 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003159 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003167 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003567 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003427 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009678 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.004646 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003849 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003676 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005680 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.005569 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007560 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006276 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011253 | | 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003159 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003167 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007124 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007560 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006276 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009678 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.004646 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007124 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011253 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006557 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003567 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003427 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003849 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005052 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003367 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003814 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005052 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003367 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003814 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003637 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003239 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003637 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.003620 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005772 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.011165 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.010822 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.008983 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011006 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003890 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007708 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003790 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007966 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005772 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.003189 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006534 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.003620 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.012060 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.004742 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003890 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007708 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006534 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.012060 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.011165 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.010822 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.003189 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003790 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.004742 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007966 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.008983 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011006 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003769 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003972 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011135 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005694 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005465 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003045 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011135 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005694 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003769 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003972 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003045 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.002985 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.167682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.174727 31.965935 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.174727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.174544 31.960974 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.174544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.174549 31.961100 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.660643165814236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.9611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9420 % Double Excitation Contribution (+/-): 0.2119 % / 96.8462 % ||T1||/||T2|| : 0.1741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.119769 | | 7 6 | 1 1 | 10 | | -0.119769 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.933151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.034304 Printed all double excitations greater than 0.197036 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.423959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0754146880 29.2635222593 2 1.3100442811 35.6481182638 3 1.4240948866 38.7515931095 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.759777310951478 @@ 5 2 -197.525147717864797 @@ 5 3 -197.411097112363763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8667 % Double Excitation Contribution : 3.1333 % ||T1||/||T2|| : 5.5602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.949204 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.077764 | | 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.040234 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.071014 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | 0.036083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196842 Printed all double excitations greater than 0.035402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4952 % Double Excitation Contribution : 2.5048 % ||T1||/||T2|| : 6.2389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.694642 | | 3 7 | 1 1 | 35 | | 0.694642 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047125 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1207 % Double Excitation Contribution : 3.8793 % ||T1||/||T2|| : 4.9778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.631127 | | 3 7 | 1 1 | 35 | | 0.631127 | | 5 1 | 1 3 | 13 | | -0.211105 | | 5 1 | 2 3 | 14 | | -0.293321 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.042097 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.042097 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.045852 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045852 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.053966 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.053966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196082 Printed all double excitations greater than 0.039392 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= 1.424095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.075415 29.263522 2 1.310044 35.648120 3 1.424095 38.751595 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.411097039748910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8667 % Double Excitation Contribution : 3.1333 % ||T1||/||T2|| : 5.5602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.949204 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.077764 | | 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.040234 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.071014 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | 0.036083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196842 Printed all double excitations greater than 0.035402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4952 % Double Excitation Contribution : 2.5048 % ||T1||/||T2|| : 6.2389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.694642 | | 3 7 | 1 1 | 35 | | 0.694642 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047125 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1207 % Double Excitation Contribution : 3.8793 % ||T1||/||T2|| : 4.9778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.631127 | | 3 7 | 1 1 | 35 | | 0.631127 | | 5 1 | 1 3 | 13 | | -0.211105 | | 5 1 | 2 3 | 14 | | -0.293321 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.042097 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.042097 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.045851 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045851 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.053966 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.053966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196082 Printed all double excitations greater than 0.039392 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= 1.310044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.075447 29.264415 2 1.310036 35.647885 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.525156300332782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8737 % Double Excitation Contribution : 3.1263 % ||T1||/||T2|| : 5.5666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.949225 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.077604 | | 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.040171 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.070922 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | 0.036057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5035 % Double Excitation Contribution : 2.4965 % ||T1||/||T2|| : 6.2495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.694680 | | 3 7 | 1 1 | 35 | | 0.694680 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047067 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031601 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.075447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.075514 29.266225 Converged root to diff. -0.000067 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.759677998337054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8872 % Double Excitation Contribution : 3.1128 % ||T1||/||T2|| : 5.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.949265 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.077299 | | 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.040047 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.070746 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | 0.036005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.035286 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.263581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9319916692 25.3607833924 2 1.2032807034 32.7429335313 3 1.2634358520 34.3798383935 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.903200329669886 @@ 5 2 -197.631911295566226 @@ 5 3 -197.571756146913600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3367 % Double Excitation Contribution (+/-): 0.1528 % / 0.5105 % ||T1||/||T2|| : 12.2373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.967700 | | 5 1 | 2 3 | 14 | | -0.226484 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3937 % Double Excitation Contribution (+/-): 0.1714 % / 0.4349 % ||T1||/||T2|| : 12.8034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.681519 | | 3 7 | 1 1 | 35 | | 0.681519 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.016739 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.016739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1993 % Double Excitation Contribution (+/-): 0.1932 % / 0.6076 % ||T1||/||T2|| : 11.1304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.696159 | | 3 7 | 1 1 | 35 | | -0.696159 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.021479 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.021479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017897 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= 1.263436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.931992 25.360783 2 1.203281 32.742932 3 1.263436 34.379836 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.571756227551163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3367 % Double Excitation Contribution (+/-): 0.1528 % / 0.5105 % ||T1||/||T2|| : 12.2373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.967700 | | 5 1 | 2 3 | 14 | | -0.226484 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3937 % Double Excitation Contribution (+/-): 0.1714 % / 0.4349 % ||T1||/||T2|| : 12.8034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.681519 | | 3 7 | 1 1 | 35 | | 0.681519 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.016739 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.016739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1993 % Double Excitation Contribution (+/-): 0.1932 % / 0.6076 % ||T1||/||T2|| : 11.1304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.696159 | | 3 7 | 1 1 | 35 | | -0.696159 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.021479 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.021479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017897 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= 1.203281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.932008 25.361226 2 1.203274 32.742755 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 -197.631917842208026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3371 % Double Excitation Contribution (+/-): 0.1527 % / 0.5101 % ||T1||/||T2|| : 12.2417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.967709 | | 5 1 | 2 3 | 14 | | -0.226457 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3943 % Double Excitation Contribution (+/-): 0.1712 % / 0.4345 % ||T1||/||T2|| : 12.8101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.681528 | | 3 7 | 1 1 | 35 | | 0.681528 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.016730 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.016730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015565 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.932008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.932074 25.363031 Converged root to diff. -0.000066 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.903117737768639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3393 % Double Excitation Contribution (+/-): 0.1523 % / 0.5084 % ||T1||/||T2|| : 12.2615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.967770 | | 5 1 | 2 3 | 14 | | -0.226241 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016257 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.464903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0152194997 27.6255278629 2 1.3403260013 36.4721257888 3 1.4650406405 39.8657837516 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.819972499250355 @@ 6 2 -197.494865997588164 @@ 6 3 -197.370151358429041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3994 % Double Excitation Contribution : 5.6006 % ||T1||/||T2|| : 4.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.950200 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.075312 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.120426 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.069828 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.080516 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.053639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194319 Printed all double excitations greater than 0.047331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0728 % Double Excitation Contribution : 3.9272 % ||T1||/||T2|| : 4.9460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.962581 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.054916 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.049520 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.045918 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.066951 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.044041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3472 % Double Excitation Contribution : 3.6528 % ||T1||/||T2|| : 5.1358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.955455 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.069885 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.046270 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.047322 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.042717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038224 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= 1.465041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.015220 27.625529 2 1.340326 36.472128 3 1.465041 39.865785 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.370151313384326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3994 % Double Excitation Contribution : 5.6006 % ||T1||/||T2|| : 4.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.950200 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.075312 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.120426 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.069828 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.080516 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.053639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194319 Printed all double excitations greater than 0.047331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0728 % Double Excitation Contribution : 3.9272 % ||T1||/||T2|| : 4.9460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.962581 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.054916 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.049520 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.045918 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.066951 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.044041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3472 % Double Excitation Contribution : 3.6528 % ||T1||/||T2|| : 5.1358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.955455 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.069885 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.046270 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.047322 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.042717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038224 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= 1.340326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.015217 27.625470 2 1.340294 36.471264 Converged root to diff. 0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.494897658895155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4234 % Double Excitation Contribution : 5.5766 % ||T1||/||T2|| : 4.1148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.950347 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.075220 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.119927 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.069683 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.080329 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.053503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194343 Printed all double excitations greater than 0.047230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0938 % Double Excitation Contribution : 3.9062 % ||T1||/||T2|| : 4.9598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.962688 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.054365 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.049412 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.045845 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.066598 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.044007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196055 Printed all double excitations greater than 0.039528 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.015217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.015217 27.625447 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.819975466635157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4808 % Double Excitation Contribution : 5.5192 % ||T1||/||T2|| : 4.1375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.950704 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.075003 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.118736 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.069347 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.079865 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.053191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194402 Printed all double excitations greater than 0.046986 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.415010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9582264694 26.0746686183 2 1.3283813339 36.1470948537 3 1.4151536230 38.5082889507 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.876965529544151 @@ 6 2 -197.506810665033299 @@ 6 3 -197.420038375948565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7546 % Double Excitation Contribution (+/-): 0.1975 % / 1.0479 % ||T1||/||T2|| : 8.9048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.966731 | | 5 2 | 2 1 | 8 | | -0.218238 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.048832 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.033924 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024824 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.037361 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9639 % Double Excitation Contribution (+/-): 0.2040 % / 0.8321 % ||T1||/||T2|| : 9.7734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.978167 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.028052 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.027828 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.021081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.2568 % / 0.8825 % ||T1||/||T2|| : 9.3151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.961702 | | 5 2 | 2 1 | 8 | | 0.204040 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.047154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021348 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= 1.415154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.958227 26.074672 2 1.328381 36.147099 3 1.415154 38.508292 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.420038266405101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7546 % Double Excitation Contribution (+/-): 0.1975 % / 1.0479 % ||T1||/||T2|| : 8.9048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.966731 | | 5 2 | 2 1 | 8 | | -0.218238 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.048832 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.033924 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024824 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.037361 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9639 % Double Excitation Contribution (+/-): 0.2040 % / 0.8321 % ||T1||/||T2|| : 9.7734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.978167 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.028052 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.027828 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.021081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.2568 % / 0.8825 % ||T1||/||T2|| : 9.3151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.961702 | | 5 2 | 2 1 | 8 | | 0.204040 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.047154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021348 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= 1.328381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.958216 26.074392 2 1.328357 36.146424 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.506835328805181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7581 % Double Excitation Contribution (+/-): 0.1972 % / 1.0447 % ||T1||/||T2|| : 8.9175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.966769 | | 5 2 | 2 1 | 8 | | -0.218141 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.048665 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.033874 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024808 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.037299 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9676 % Double Excitation Contribution (+/-): 0.2036 % / 0.8288 % ||T1||/||T2|| : 9.7909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.978203 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.027789 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.027798 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.021052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020321 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.958216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.958182 26.073471 Converged root to diff. 0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.877009552816759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7718 % Double Excitation Contribution (+/-): 0.1963 % / 1.0319 % ||T1||/||T2|| : 8.9678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.966928 | | 5 2 | 2 1 | 8 | | -0.217725 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.047994 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.033671 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024748 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.037051 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022165 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.464903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0152194997 27.6255278629 2 1.3403260013 36.4721257888 3 1.4650406405 39.8657837516 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.819972499250355 @@ 7 2 -197.494865997588164 @@ 7 3 -197.370151358429041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3994 % Double Excitation Contribution : 5.6006 % ||T1||/||T2|| : 4.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.950200 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.075312 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.120426 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.069828 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.080516 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.053639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194319 Printed all double excitations greater than 0.047331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0728 % Double Excitation Contribution : 3.9272 % ||T1||/||T2|| : 4.9460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.962581 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.054916 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.049520 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.066951 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.045918 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.044041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3472 % Double Excitation Contribution : 3.6528 % ||T1||/||T2|| : 5.1358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.955455 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.069885 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.046270 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.047322 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.042717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038224 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= 1.465041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.015220 27.625529 2 1.340326 36.472128 3 1.465041 39.865785 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.370151313384326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3994 % Double Excitation Contribution : 5.6006 % ||T1||/||T2|| : 4.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.950200 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.075312 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.120426 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.069828 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.080516 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.053639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194319 Printed all double excitations greater than 0.047331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0728 % Double Excitation Contribution : 3.9272 % ||T1||/||T2|| : 4.9460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.962581 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.054916 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.049520 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.066951 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.045918 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.044041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3472 % Double Excitation Contribution : 3.6528 % ||T1||/||T2|| : 5.1358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.955455 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.069885 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.046270 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.047322 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.042717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038224 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= 1.340326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.015217 27.625470 2 1.340294 36.471264 Converged root to diff. 0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.494897658895155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4234 % Double Excitation Contribution : 5.5766 % ||T1||/||T2|| : 4.1148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.950347 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.075220 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.119927 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.069683 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.080329 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.053503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194343 Printed all double excitations greater than 0.047230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0938 % Double Excitation Contribution : 3.9062 % ||T1||/||T2|| : 4.9598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.962688 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.054365 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.049412 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.066598 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.045845 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.044007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196055 Printed all double excitations greater than 0.039528 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.015217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.015217 27.625447 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.819975466635157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4808 % Double Excitation Contribution : 5.5192 % ||T1||/||T2|| : 4.1375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.950704 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.075003 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.118736 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.069347 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.079865 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.053191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194402 Printed all double excitations greater than 0.046986 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.415010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9582264694 26.0746686183 2 1.3283813339 36.1470948537 3 1.4151536230 38.5082889507 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.876965529544151 @@ 7 2 -197.506810665033299 @@ 7 3 -197.420038375948565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7546 % Double Excitation Contribution (+/-): 0.1975 % / 1.0479 % ||T1||/||T2|| : 8.9048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.966731 | | 5 3 | 2 1 | 9 | | -0.218238 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.048832 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.033924 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024824 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.037361 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9639 % Double Excitation Contribution (+/-): 0.2040 % / 0.8321 % ||T1||/||T2|| : 9.7734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.978167 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.028052 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.027828 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.021081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.2568 % / 0.8825 % ||T1||/||T2|| : 9.3151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.961702 | | 5 3 | 2 1 | 9 | | 0.204040 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.047154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021348 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= 1.415154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.958227 26.074672 2 1.328381 36.147099 3 1.415154 38.508292 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.420038266405101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7546 % Double Excitation Contribution (+/-): 0.1975 % / 1.0479 % ||T1||/||T2|| : 8.9048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.966731 | | 5 3 | 2 1 | 9 | | -0.218238 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.048832 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.033924 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024824 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.037361 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9639 % Double Excitation Contribution (+/-): 0.2040 % / 0.8321 % ||T1||/||T2|| : 9.7734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.978167 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.028052 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.027828 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.021081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.2568 % / 0.8825 % ||T1||/||T2|| : 9.3151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.961702 | | 5 3 | 2 1 | 9 | | 0.204040 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.047154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021348 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= 1.328381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.958216 26.074392 2 1.328357 36.146424 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.506835328805181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7581 % Double Excitation Contribution (+/-): 0.1972 % / 1.0447 % ||T1||/||T2|| : 8.9175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.966769 | | 5 3 | 2 1 | 9 | | -0.218141 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.048665 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.033874 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024808 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.037299 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9676 % Double Excitation Contribution (+/-): 0.2036 % / 0.8288 % ||T1||/||T2|| : 9.7909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.978203 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.027789 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.027798 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.021052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020321 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.958216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.958182 26.073471 Converged root to diff. 0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.877009552816759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7718 % Double Excitation Contribution (+/-): 0.1963 % / 1.0319 % ||T1||/||T2|| : 8.9678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.966928 | | 5 3 | 2 1 | 9 | | -0.217725 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.047994 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.033671 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024748 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.037051 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022165 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.605848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3032797022 35.4640447095 2 1.3100619057 35.6485978544 3 1.4999790512 40.8165062688 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.531912296721543 @@ 8 2 -197.525130093234253 @@ 8 3 -197.335212947730497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0535 % Double Excitation Contribution : 2.9465 % ||T1||/||T2|| : 5.7392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.692371 | | 3 6 | 1 1 | 10 | | -0.692371 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.057264 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.057264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197031 Printed all double excitations greater than 0.034331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4809 % Double Excitation Contribution : 2.5191 % ||T1||/||T2|| : 6.2207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.694576 | | 3 6 | 1 1 | 10 | | 0.694577 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.019717 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.019717 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.013060 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.013060 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.008237 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.008237 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.006703 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.006703 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.006926 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.006926 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.028510 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.028510 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.026962 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.026962 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.027018 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.027018 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018134 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018134 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017653 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013433 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007157 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013433 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017653 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007157 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013927 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013927 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006536 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006536 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.011434 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.009128 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007114 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009290 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.024682 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.031231 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.010448 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.008729 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.031231 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.024682 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.008729 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.010448 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.009128 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.011434 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.009290 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007114 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.009358 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.023560 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.009969 | | 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.007317 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.009777 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.007590 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011633 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009795 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009785 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008404 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010665 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.012040 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.006945 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007896 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.008252 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007898 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007461 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007721 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009358 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.021192 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.008861 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.021715 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.007249 | | 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.007747 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006790 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.009358 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.023560 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.009777 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.009969 | | 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.007317 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.007590 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011633 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009785 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009795 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010665 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.012040 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008404 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.006945 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007896 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.008252 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007461 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007721 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007898 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006790 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.021192 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.021715 | | 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.007747 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.008861 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007249 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009358 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.008926 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007093 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.006708 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021514 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008143 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.008926 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017028 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.020374 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007093 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.011788 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017028 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021514 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.011788 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.020374 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006708 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.008143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.006349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1168 % Double Excitation Contribution : 98.8832 % ||T1||/||T2|| : 0.1063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.060812 | | 3 6 | 1 1 | 10 | | -0.060812 | | 6 3 | 1 1 | 6 | | 0.042174 | | 7 2 | 1 1 | 4 | | -0.042174 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.671108 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.671108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.021136 Printed all double excitations greater than 0.198880 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= 1.499979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.303276 35.463955 2 1.310051 35.648313 3 1.501826 40.866765 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= 1.501826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.303277 35.463971 2 1.310052 35.648332 3 1.501794 40.865905 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.333397594769366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0721 % Double Excitation Contribution : 2.9279 % ||T1||/||T2|| : 5.7580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.692445 | | 3 6 | 1 1 | 10 | | -0.692445 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.056710 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.056710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4894 % Double Excitation Contribution : 2.5106 % ||T1||/||T2|| : 6.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.694615 | | 3 6 | 1 1 | 10 | | 0.694615 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.019709 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.019709 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.013045 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.013045 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.008238 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.008238 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.006703 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.006703 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.006926 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.006926 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.028449 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.028449 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.026891 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.026891 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026996 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026996 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018117 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018117 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017646 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013429 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007146 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013429 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017646 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007146 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013921 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013921 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006529 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006529 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.011430 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.009126 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007113 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009288 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.024651 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.031195 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.010409 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.008695 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.031195 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.024651 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.008695 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.010409 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.009126 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.011430 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.009288 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007113 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.009351 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.023336 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.009914 | | 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.007301 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.009720 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.007590 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011630 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009793 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009783 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008403 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010643 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.012038 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.006943 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007894 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.008250 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007896 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007448 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007720 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009356 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.021109 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.008842 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.021613 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.007233 | | 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.007740 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006786 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.009351 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.023336 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.009720 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.009914 | | 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.007301 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.007590 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011630 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009783 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009793 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010643 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.012038 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008403 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.006943 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007894 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.008250 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007448 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007720 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007896 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006786 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.021109 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.021613 | | 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.007740 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.008842 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007233 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009356 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.008919 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007091 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.006697 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021489 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008141 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.008919 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017004 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.020358 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007091 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.011782 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017004 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021489 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.011782 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.020358 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006697 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.008141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.006338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1062 % Double Excitation Contribution : 98.8938 % ||T1||/||T2|| : 0.1058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.060302 | | 3 6 | 1 1 | 10 | | -0.060302 | | 6 3 | 1 1 | 6 | | 0.042274 | | 7 2 | 1 1 | 4 | | -0.042274 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.671070 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.671070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.021035 Printed all double excitations greater than 0.198891 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= 1.310052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.303276 35.463941 2 1.310036 35.647887 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.525156202615193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1039 % Double Excitation Contribution : 2.8961 % ||T1||/||T2|| : 5.7904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.692570 | | 3 6 | 1 1 | 10 | | -0.692570 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.055772 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.055772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5036 % Double Excitation Contribution : 2.4964 % ||T1||/||T2|| : 6.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.694681 | | 3 6 | 1 1 | 10 | | 0.694681 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.019690 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.019690 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.013014 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.013014 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.008238 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.008238 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.006701 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.006701 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.006928 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.006928 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.028356 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.028356 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.026785 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.026785 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026956 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026956 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018083 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018083 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017634 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013421 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007128 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013421 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017634 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007128 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013906 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013906 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006512 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006512 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.011423 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.009121 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007108 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009281 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.024594 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.031133 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.010349 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.008638 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.031133 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.024594 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.008638 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.010349 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.009121 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.011423 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.009281 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007108 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.009339 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.022940 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.009817 | | 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.007274 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.009619 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.007587 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011625 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009790 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009779 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008401 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010611 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.012034 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.006940 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007888 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.008247 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007893 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007427 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007717 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009351 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.020981 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.008813 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.021451 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.007203 | | 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.007727 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006779 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.009339 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.022940 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.009619 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.009817 | | 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.007274 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.007587 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011625 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009779 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009790 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010611 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.012034 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008401 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.006940 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007888 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.008247 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007427 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007717 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007893 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006779 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.020981 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.021451 | | 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.007727 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.008813 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007203 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009351 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.008906 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007088 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.006679 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021446 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008138 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.008906 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.016960 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.020336 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007088 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.011774 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.016960 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021446 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.011774 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.020336 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006679 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.008138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.006320 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.303276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.303274 35.463886 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.531918144714012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1039 % Double Excitation Contribution : 2.8961 % ||T1||/||T2|| : 5.7904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.692570 | | 3 6 | 1 1 | 10 | | -0.692570 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.055772 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.055772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034036 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.611787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2634469999 34.3801417425 2 1.3032257856 35.4625775630 3 1.5064079661 40.9914459412 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.571744999043659 @@ 8 2 -197.531966213366843 @@ 8 3 -197.328784032863950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1888 % Double Excitation Contribution (+/-): 0.1949 % / 0.6163 % ||T1||/||T2|| : 11.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.696091 | | 3 6 | 1 1 | 10 | | 0.696091 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.022008 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.022008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0873 % Double Excitation Contribution (+/-): 0.2492 % / 0.6635 % ||T1||/||T2|| : 10.4195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.699195 | | 3 6 | 1 1 | 10 | | -0.699195 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009782 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009782 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005387 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006367 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005387 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.006367 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.004090 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.004090 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.014340 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.014340 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.010918 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.013070 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.010918 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.013070 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013604 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013604 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008201 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008606 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008201 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008606 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008662 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006292 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.003978 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006292 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008662 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.007049 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.007049 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005796 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004618 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004500 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003849 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004609 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.008717 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005486 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.015585 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.004141 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.009736 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.015585 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008717 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.004141 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011773 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.009736 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.004618 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.004500 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004702 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005796 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004609 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.005123 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.004913 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.014447 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.014464 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.005671 | | 1 4 6 2 | 3 1 1 1 | 20 7 | (-) 626 | -0.003915 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.011316 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.005438 | | 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.003893 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005966 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004931 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005965 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004931 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004282 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.010886 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004282 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.004101 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003922 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004022 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003922 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.010573 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.010939 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.003900 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004352 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.013874 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.011903 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | 0.004754 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003869 | | 1 5 6 7 | 1 4 1 1 | 18 21 | (-) 946 | -0.004082 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005123 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004913 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.014447 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011316 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.014464 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | 0.005438 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | 0.005671 | | 1 1 7 2 | 1 2 1 1 | 19 8 | (-) 1177 | 0.003915 | | 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.003893 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005966 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005965 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004931 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004931 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.010886 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004282 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004282 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.004101 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004022 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003922 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003922 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.010939 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.011903 | | 3 5 5 6 | 2 6 2 1 | 17 22 | (-) 1497 | 0.004082 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004352 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003869 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003978 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.004687 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.005486 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.011092 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.004702 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004141 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.003849 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.004687 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.004224 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012027 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011773 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.005363 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004224 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.011092 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.005363 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.012027 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.003821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2168 % Double Excitation Contribution (+/-): 0.2109 % / 96.5722 % ||T1||/||T2|| : 0.1823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.085189 | | 3 6 | 1 1 | 10 | | 0.085189 | | 6 3 | 1 1 | 6 | | 0.091407 | | 7 2 | 1 1 | 4 | | 0.091407 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.663202 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.663202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.035871 Printed all double excitations greater than 0.196757 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= 1.506408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.263444 34.380066 2 1.303220 35.462412 3 1.508235 41.041171 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= 1.508235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.263445 34.380095 2 1.303221 35.462451 3 1.508205 41.040336 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.326987348184076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1920 % Double Excitation Contribution (+/-): 0.1943 % / 0.6136 % ||T1||/||T2|| : 11.0801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.696112 | | 3 6 | 1 1 | 10 | | 0.696112 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.021839 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.021839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0911 % Double Excitation Contribution (+/-): 0.2482 % / 0.6607 % ||T1||/||T2|| : 10.4412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.699218 | | 3 6 | 1 1 | 10 | | -0.699218 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009778 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009778 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005383 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006359 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005383 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.006359 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.004090 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.004090 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.014309 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.014309 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.010882 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.013035 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.010882 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.013035 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013592 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013592 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008193 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008598 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008193 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008598 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008658 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006289 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.003970 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006289 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008658 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.007046 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.007046 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005793 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004616 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004499 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003847 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004607 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.008703 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005479 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.015567 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.004140 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.009713 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.015567 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008703 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.004140 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011750 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.009713 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.004616 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.004499 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004701 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005793 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004607 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.005123 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.004909 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.014412 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.014302 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.005635 | | 1 4 6 2 | 3 1 1 1 | 20 7 | (-) 626 | -0.003904 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.011305 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.005401 | | 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.003893 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005964 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004931 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005961 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004931 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004282 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.010864 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004282 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.004101 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003923 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004014 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003923 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.010520 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.010892 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.003890 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004343 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.013808 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.011840 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | 0.004743 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003859 | | 1 5 6 7 | 1 4 1 1 | 18 21 | (-) 946 | -0.004077 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005123 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004909 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.014412 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011305 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.014302 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | 0.005401 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | 0.005635 | | 1 1 7 2 | 1 2 1 1 | 19 8 | (-) 1177 | 0.003904 | | 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.003893 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005964 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005961 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004931 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004931 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.010864 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004282 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004282 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.004101 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004014 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003923 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003923 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.010892 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.011840 | | 3 5 5 6 | 2 6 2 1 | 17 22 | (-) 1497 | 0.004077 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004343 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003859 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003970 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.004684 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.005479 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.011078 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.004701 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004140 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.003847 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.004684 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.004214 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012016 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011750 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.005360 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004214 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.011078 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.005360 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.012016 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.003814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2085 % Double Excitation Contribution (+/-): 0.2109 % / 96.5806 % ||T1||/||T2|| : 0.1821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.084565 | | 3 6 | 1 1 | 10 | | 0.084565 | | 6 3 | 1 1 | 6 | | 0.091751 | | 7 2 | 1 1 | 4 | | 0.091751 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.663157 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.663157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.035825 Printed all double excitations greater than 0.196765 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= 1.303221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.263437 34.379860 2 1.303212 35.462200 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.531980100921658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1981 % Double Excitation Contribution (+/-): 0.1933 % / 0.6085 % ||T1||/||T2|| : 11.1224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.696152 | | 3 6 | 1 1 | 10 | | 0.696152 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.021539 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.021539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0977 % Double Excitation Contribution (+/-): 0.2466 % / 0.6557 % ||T1||/||T2|| : 10.4801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.699260 | | 3 6 | 1 1 | 10 | | -0.699260 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009769 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009769 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005371 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006341 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005371 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.006341 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.004090 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.004090 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.014258 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.014258 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.010826 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.012980 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.010826 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.012980 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013570 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013570 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008176 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008581 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008176 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008581 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008651 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006282 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.003950 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006282 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008651 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.007037 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.007037 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005789 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004611 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004496 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003843 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004603 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.008674 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005467 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.015534 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.004138 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.009675 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.015534 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008674 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.004138 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011712 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.009675 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.004611 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.004496 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004700 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005789 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004603 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.005119 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.004901 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.014358 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.013986 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.005564 | | 1 4 6 2 | 3 1 1 1 | 20 7 | (-) 626 | -0.003885 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.011282 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.005328 | | 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.003891 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005962 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004929 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005951 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004929 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004280 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.010827 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004280 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.004099 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003922 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004002 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003922 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.010435 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.010821 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.003873 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004329 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.013696 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.011737 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | 0.004723 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003841 | | 1 5 6 7 | 1 4 1 1 | 18 21 | (-) 946 | -0.004067 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005119 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004901 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.014358 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011282 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.013986 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | 0.005328 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | 0.005564 | | 1 1 7 2 | 1 2 1 1 | 19 8 | (-) 1177 | 0.003885 | | 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.003891 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005962 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005951 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004929 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004929 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.010827 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004280 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004280 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.004099 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004002 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003922 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003922 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.010821 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.011737 | | 3 5 5 6 | 2 6 2 1 | 17 22 | (-) 1497 | 0.004067 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004329 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003841 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003950 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.004677 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.005467 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.011052 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.004700 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004138 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.003843 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.004677 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.004193 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.011998 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011712 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.005355 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004193 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.011052 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.005355 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011998 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.003800 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.263437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.263435 34.379822 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.571756754762760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1987 % Double Excitation Contribution (+/-): 0.1932 % / 0.6081 % ||T1||/||T2|| : 11.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.696158 | | 3 6 | 1 1 | 10 | | 0.696158 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.021530 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.021530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017903 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.4605857228 Total MP2 energy: -198.8225374770 Total CC2 energy: -198.8237051800 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3981172 | 38.04470 | 306851.259 | 96.45 | | ^1Ag | 2 | 1.4811720 | 40.30474 | 325079.675 | 98.36 | | ^1Ag | 3 | 1.5988257 | 43.50626 | 350901.684 | 96.80 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2918988 | 35.15435 | 283539.002 | 99.39 | | ^3Ag | 2 | 1.3885121 | 37.78334 | 304743.173 | 99.42 | | ^3Ag | 3 | 1.4253378 | 38.78541 | 312825.480 | 99.52 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6083683 | 16.55454 | 133521.402 | 98.07 | | ^1B3u | 2 | 1.2660770 | 34.45171 | 277871.790 | 97.05 | | ^1B3u | 3 | 1.7331351 | 47.16101 | 380379.189 | 98.16 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5386398 | 14.65713 | 118217.763 | 99.37 | | ^3B3u | 2 | 1.2363914 | 33.64392 | 271356.546 | 99.04 | | ^3B3u | 3 | 1.7038916 | 46.36525 | 373960.980 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6083683 | 16.55454 | 133521.402 | 98.07 | | ^1B2u | 2 | 1.2660770 | 34.45171 | 277871.790 | 97.05 | | ^1B2u | 3 | 1.7331351 | 47.16101 | 380379.189 | 98.16 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5386398 | 14.65713 | 118217.763 | 99.37 | | ^3B2u | 2 | 1.2363914 | 33.64392 | 271356.546 | 99.04 | | ^3B2u | 3 | 1.7038916 | 46.36525 | 373960.980 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4699011 | 39.99804 | 322606.000 | 98.37 | | ^1B1g | 2 | 1.4811721 | 40.30474 | 325079.697 | 98.14 | | ^1B1g | 3 | 1.7434267 | 47.44105 | 382637.924 | 96.56 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4253381 | 38.78542 | 312825.561 | 99.52 | | ^3B1g | 2 | 1.4705160 | 40.01478 | 322740.964 | 99.37 | | ^3B1g | 3 | 1.7201195 | 46.80683 | 377522.580 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.0774500 | 29.31891 | 236472.942 | 97.78 | | ^1B1u | 2 | 1.3110033 | 35.67421 | 287731.958 | 98.17 | | ^1B1u | 3 | 1.4225368 | 38.70920 | 312210.739 | 97.47 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.9360751 | 25.47190 | 205444.738 | 99.47 | | ^3B1u | 2 | 1.2060170 | 32.81739 | 264690.124 | 99.53 | | ^3B1u | 3 | 1.2655201 | 34.43655 | 277749.558 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.0237442 | 27.85750 | 224685.875 | 97.13 | | ^1B2g | 2 | 1.3468255 | 36.64899 | 295594.026 | 97.94 | | ^1B2g | 3 | 1.4695218 | 39.98772 | 322522.749 | 97.85 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.9625037 | 26.19106 | 211245.151 | 99.17 | | ^3B2g | 2 | 1.3342249 | 36.30611 | 292828.507 | 99.35 | | ^3B2g | 3 | 1.4191809 | 38.61788 | 311474.210 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.0237442 | 27.85750 | 224685.875 | 97.13 | | ^1B3g | 2 | 1.3468255 | 36.64899 | 295594.026 | 97.94 | | ^1B3g | 3 | 1.4695218 | 39.98772 | 322522.749 | 97.85 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.9625037 | 26.19106 | 211245.151 | 99.17 | | ^3B3g | 2 | 1.3342249 | 36.30611 | 292828.507 | 99.35 | | ^3B3g | 3 | 1.4191809 | 38.61788 | 311474.210 | 99.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3053198 | 35.51956 | 286484.587 | 98.25 | | ^1Au | 2 | 1.3110031 | 35.67421 | 287731.927 | 98.17 | | ^1Au | 3 | 1.9100341 | 51.97467 | 419204.024 | 96.56 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2655201 | 34.43655 | 277749.556 | 99.40 | | ^3Au | 2 | 1.3060049 | 35.53820 | 286634.935 | 99.31 | | ^3Au | 3 | 1.8866198 | 51.33754 | 414065.175 | 98.63 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.4255879590 2 ^1Ag -197.3425331836 3 ^1Ag -197.2248794543 1 ^3Ag -197.5318064193 2 ^3Ag -197.4351931047 3 ^3Ag -197.3983674022 1 ^1B3u -198.2153369037 2 ^1B3u -197.5576281350 3 ^1B3u -197.0905700551 1 ^3B3u -198.2850654133 2 ^3B3u -197.5873137722 3 ^3B3u -197.1198135686 1 ^1B2u -198.2153369037 2 ^1B2u -197.5576281350 3 ^1B2u -197.0905700551 1 ^3B2u -198.2850654133 2 ^3B2u -197.5873137722 3 ^3B2u -197.1198135686 1 ^1B1g -197.3538040768 2 ^1B1g -197.3425330822 3 ^1B1g -197.0802784995 1 ^3B1g -197.3983670345 2 ^3B1g -197.3531891334 3 ^3B1g -197.1035857231 1 ^1B1u -197.7462551667 2 ^1B1u -197.5127019048 3 ^1B1u -197.4011683720 1 ^3B1u -197.8876300707 2 ^3B1u -197.6176882246 3 ^3B1u -197.5581850658 1 ^1B2g -197.7999609997 2 ^1B2g -197.4768796867 3 ^1B2g -197.3541833964 1 ^3B2g -197.8612014433 2 ^3B2g -197.4894803168 3 ^3B2g -197.4045242425 1 ^1B3g -197.7999609997 2 ^1B3g -197.4768796867 3 ^1B3g -197.3541833964 1 ^3B3g -197.8612014433 2 ^3B3g -197.4894803168 3 ^3B3g -197.4045242425 1 ^1Au -197.5183853426 2 ^1Au -197.5127020462 3 ^1Au -196.9136710893 1 ^3Au -197.5581850750 2 ^3Au -197.5177003071 3 ^3Au -196.9370854109 Total SCF energy: -198.4605857228 Total RSTAR energy: -198.8237051800 Total CCSD energy: -198.8309869311 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3194918 | 35.90520 | 289594.968 | 57.74 | | ^1Ag | 2 | 1.3449586 | 36.59819 | 295184.290 | 6.55 | | ^1Ag | 3 | 1.4375018 | 39.11641 | 315495.183 | 68.64 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2854183 | 34.97801 | 282116.711 | 99.23 | | ^3Ag | 2 | 1.3820368 | 37.60714 | 303322.020 | 99.32 | | ^3Ag | 3 | 1.4227971 | 38.71628 | 312267.870 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6078253 | 16.53977 | 133402.242 | 97.64 | | ^1B3u | 2 | 1.2614202 | 34.32499 | 276849.721 | 95.90 | | ^1B3u | 3 | 1.7273536 | 47.00368 | 379110.284 | 97.50 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5366474 | 14.60292 | 117780.497 | 99.28 | | ^3B3u | 2 | 1.2309914 | 33.49698 | 270171.375 | 98.82 | | ^3B3u | 3 | 1.6974181 | 46.18910 | 372540.218 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6078253 | 16.53977 | 133402.242 | 97.64 | | ^1B2u | 2 | 1.2614202 | 34.32499 | 276849.721 | 95.90 | | ^1B2u | 3 | 1.7273536 | 47.00368 | 379110.284 | 97.50 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5366474 | 14.60292 | 117780.497 | 99.28 | | ^3B2u | 2 | 1.2309914 | 33.49698 | 270171.375 | 98.82 | | ^3B2u | 3 | 1.6974181 | 46.18910 | 372540.218 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3449584 | 36.59818 | 295184.236 | 3.68 | | ^1B1g | 2 | 1.4681951 | 39.95162 | 322231.567 | 98.10 | | ^1B1g | 3 | 1.4842934 | 40.38968 | 325764.736 | 94.74 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3104327 | 35.65869 | 287606.729 | 10.68 | | ^3B1g | 2 | 1.4227973 | 38.71628 | 312267.902 | 99.49 | | ^3B1g | 3 | 1.4717948 | 40.04957 | 323021.617 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.0760780 | 29.28157 | 236171.830 | 97.19 | | ^1B1u | 2 | 1.3098516 | 35.64287 | 287479.190 | 97.80 | | ^1B1u | 3 | 1.4239590 | 38.74789 | 312522.864 | 96.86 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.9319938 | 25.36084 | 204548.984 | 99.38 | | ^3B1u | 2 | 1.2029824 | 32.73482 | 264024.107 | 99.47 | | ^3B1u | 3 | 1.2635806 | 34.38378 | 277323.882 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.0150665 | 27.62136 | 222781.341 | 95.36 | | ^1B2g | 2 | 1.3392141 | 36.44187 | 293923.521 | 96.76 | | ^1B2g | 3 | 1.4649028 | 39.86203 | 321509.009 | 96.99 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.9574257 | 26.05288 | 210130.655 | 98.94 | | ^3B2g | 2 | 1.3270099 | 36.10978 | 291245.015 | 99.13 | | ^3B2g | 3 | 1.4150096 | 38.50437 | 310558.704 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.0150665 | 27.62136 | 222781.341 | 95.36 | | ^1B3g | 2 | 1.3392141 | 36.44187 | 293923.521 | 96.76 | | ^1B3g | 3 | 1.4649028 | 39.86203 | 321509.009 | 96.99 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.9574257 | 26.05288 | 210130.655 | 98.94 | | ^3B3g | 2 | 1.3270099 | 36.10978 | 291245.015 | 99.13 | | ^3B3g | 3 | 1.4150096 | 38.50437 | 310558.704 | 99.12 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3034535 | 35.46878 | 286074.985 | 97.71 | | ^1Au | 2 | 1.3098516 | 35.64287 | 287479.190 | 97.80 | | ^1Au | 3 | 1.6058475 | 43.69733 | 352442.790 | 0.87 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2635805 | 34.38377 | 277323.854 | 99.32 | | ^3Au | 2 | 1.3031582 | 35.46074 | 286010.156 | 99.22 | | ^3Au | 3 | 1.6117873 | 43.85896 | 353746.415 | 3.49 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.5114951571 2 ^1Ag -197.4860283302 3 ^1Ag -197.3934850952 1 ^3Ag -197.5455686057 2 ^3Ag -197.4489501041 3 ^3Ag -197.4081898151 1 ^1B3u -198.2231615884 2 ^1B3u -197.5695667743 3 ^1B3u -197.1036333642 1 ^3B3u -198.2943394961 2 ^3B3u -197.5999955585 3 ^3B3u -197.1335687890 1 ^1B2u -198.2231615884 2 ^1B2u -197.5695667743 3 ^1B2u -197.1036333642 1 ^3B2u -198.2943394961 2 ^3B2u -197.5999955585 3 ^3B2u -197.1335687890 1 ^1B1g -197.4860285772 2 ^1B1g -197.3627918712 3 ^1B1g -197.3466935677 1 ^3B1g -197.5205542418 2 ^3B1g -197.4081896680 3 ^3B1g -197.3591921385 1 ^1B1u -197.7549088873 2 ^1B1u -197.5211353516 3 ^1B1u -197.4070279757 1 ^3B1u -197.8989931774 2 ^3B1u -197.6280045745 3 ^3B1u -197.5674063414 1 ^1B2g -197.8159204456 2 ^1B2g -197.4917728163 3 ^1B2g -197.3660840876 1 ^3B2g -197.8735612125 2 ^3B2g -197.5039769878 3 ^3B2g -197.4159773459 1 ^1B3g -197.8159204456 2 ^1B3g -197.4917728163 3 ^1B3g -197.3660840876 1 ^3B3g -197.8735612125 2 ^3B3g -197.5039769878 3 ^3B3g -197.4159773459 1 ^1Au -197.5275333818 2 ^1Au -197.5211353513 3 ^1Au -197.2251394089 1 ^3Au -197.5674064672 2 ^3Au -197.5278287648 3 ^3Au -197.2191996532 Total SCF energy: -198.4605857228 Total RSTAR energy: -198.8309869311 Total CC3 energy: -198.8351919989 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2150798 | 33.06400 | 266679.185 | 1.67 | | ^1Ag | 2 | 1.2248095 | 33.32876 | 268814.603 | 20.01 | | ^1Ag | 3 | 1.4080302 | 38.31445 | 309026.903 | 87.23 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2865999 | 35.01017 | 282376.043 | 99.16 | | ^3Ag | 2 | 1.3822647 | 37.61334 | 303372.027 | 99.26 | | ^3Ag | 3 | 1.4228237 | 38.71700 | 312273.710 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6085930 | 16.56066 | 133570.714 | 97.47 | | ^1B3u | 2 | 1.2623190 | 34.34945 | 277046.986 | 95.21 | | ^1B3u | 3 | 1.7258319 | 46.96227 | 378776.310 | 97.08 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5375311 | 14.62696 | 117974.430 | 99.23 | | ^3B3u | 2 | 1.2320262 | 33.52514 | 270398.488 | 98.63 | | ^3B3u | 3 | 1.6959816 | 46.15001 | 372224.938 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6085930 | 16.56066 | 133570.714 | 97.47 | | ^1B2u | 2 | 1.2623190 | 34.34945 | 277046.986 | 95.21 | | ^1B2u | 3 | 1.7258319 | 46.96227 | 378776.310 | 97.08 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5375311 | 14.62696 | 117974.430 | 99.23 | | ^3B2u | 2 | 1.2320262 | 33.52514 | 270398.488 | 98.63 | | ^3B2u | 3 | 1.6959816 | 46.15001 | 372224.938 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2150797 | 33.06400 | 266679.162 | 0.91 | | ^1B1g | 2 | 1.4685681 | 39.96177 | 322313.446 | 97.95 | | ^1B1g | 3 | 1.4821873 | 40.33237 | 325302.498 | 96.71 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1745488 | 31.96110 | 257783.670 | 2.94 | | ^3B1g | 2 | 1.4228252 | 38.71704 | 312274.036 | 99.44 | | ^3B1g | 3 | 1.4699601 | 39.99965 | 322618.951 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.0755140 | 29.26622 | 236048.037 | 96.89 | | ^1B1u | 2 | 1.3100357 | 35.64788 | 287519.599 | 97.50 | | ^1B1u | 3 | 1.4240950 | 38.75160 | 312552.713 | 96.12 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.9320743 | 25.36303 | 204566.653 | 99.34 | | ^3B1u | 2 | 1.2032742 | 32.74276 | 264088.150 | 99.39 | | ^3B1u | 3 | 1.2634358 | 34.37984 | 277292.098 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.0152165 | 27.62545 | 222814.272 | 94.48 | | ^1B2g | 2 | 1.3402943 | 36.47126 | 294160.603 | 96.09 | | ^1B2g | 3 | 1.4650407 | 39.86578 | 321539.261 | 96.35 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.9581824 | 26.07347 | 210296.737 | 98.77 | | ^3B2g | 2 | 1.3283567 | 36.14642 | 291540.588 | 98.97 | | ^3B2g | 3 | 1.4151537 | 38.50829 | 310590.341 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.0152165 | 27.62545 | 222814.272 | 94.48 | | ^1B3g | 2 | 1.3402943 | 36.47126 | 294160.603 | 96.09 | | ^1B3g | 3 | 1.4650407 | 39.86578 | 321539.261 | 96.35 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.9581824 | 26.07347 | 210296.737 | 98.77 | | ^3B3g | 2 | 1.3283567 | 36.14642 | 291540.588 | 98.97 | | ^3B3g | 3 | 1.4151537 | 38.50829 | 310590.341 | 98.86 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3032739 | 35.46389 | 286035.546 | 97.10 | | ^1Au | 2 | 1.3100358 | 35.64789 | 287519.621 | 97.50 | | ^1Au | 3 | 1.5017944 | 40.86590 | 329605.770 | 1.11 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2634352 | 34.37982 | 277291.982 | 99.20 | | ^3Au | 2 | 1.3032119 | 35.46220 | 286021.948 | 99.10 | | ^3Au | 3 | 1.5082047 | 41.04034 | 331012.657 | 3.21 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.6201122156 2 ^1Ag -197.6103825338 3 ^1Ag -197.4271618124 1 ^3Ag -197.5485920685 2 ^3Ag -197.4529273244 3 ^3Ag -197.4123682734 1 ^1B3u -198.2265990422 2 ^1B3u -197.5728730360 3 ^1B3u -197.1093601300 1 ^3B3u -198.2976609401 2 ^3B3u -197.6031658258 3 ^3B3u -197.1392103768 1 ^1B2u -198.2265990422 2 ^1B2u -197.5728730360 3 ^1B2u -197.1093601300 1 ^3B2u -198.2976609401 2 ^3B2u -197.6031658258 3 ^3B2u -197.1392103768 1 ^1B1g -197.6201123207 2 ^1B1g -197.3666238690 3 ^1B1g -197.3530047477 1 ^3B1g -197.6606431658 2 ^3B1g -197.4123667885 3 ^3B1g -197.3652318856 1 ^1B1u -197.7596779983 2 ^1B1u -197.5251563003 3 ^1B1u -197.4110970397 1 ^3B1u -197.9031177378 2 ^3B1u -197.6319178422 3 ^3B1u -197.5717562276 1 ^1B2g -197.8199754666 2 ^1B2g -197.4948976589 3 ^1B2g -197.3701513134 1 ^3B2g -197.8770095528 2 ^3B2g -197.5068353288 3 ^3B2g -197.4200382664 1 ^1B3g -197.8199754666 2 ^1B3g -197.4948976589 3 ^1B3g -197.3701513134 1 ^3B3g -197.8770095528 2 ^3B3g -197.5068353288 3 ^3B3g -197.4200382664 1 ^1Au -197.5319181447 2 ^1Au -197.5251562026 3 ^1Au -197.3333975948 1 ^3Au -197.5717567548 2 ^3Au -197.5319801009 3 ^3Au -197.3269873482 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1667.430 322.027 Date and time (Linux) : Wed Oct 9 09:50:16 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 27 minutes 48 seconds Total wall time used in DALTON: 5 minutes 22 seconds Date and time (Linux) : Wed Oct 9 09:50:16 2019 Host name : nazare089.cluster