************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:59:27 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.75000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.985107 0.000000 1.000000 0.000000 IC 5.985107 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 84439.43 MHz ( 2.816596 cm-1) @ Nuclear repulsion energy : 54.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.464415 -2.228977 -0.659057 Huckel EHT eigenvalues for symmetry : 2 -0.944098 Huckel EHT eigenvalues for symmetry : 3 -0.944098 Huckel EHT eigenvalues for symmetry : 5 -26.438796 -1.277077 -0.302077 Huckel EHT eigenvalues for symmetry : 6 -0.515902 Huckel EHT eigenvalues for symmetry : 7 -0.515902 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:59:27 2019 Host name : nazare020.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -196.672446279 5.33D+00 -1.97D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969308 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.473963903 1.18D+00 -8.02D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.959214 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -197.529583954 3.88D-01 -5.56D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.972028 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -197.534869544 4.92D-02 -5.29D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.968299 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -197.535016122 4.94D-03 -1.47D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.968664 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -197.535017395 6.03D-04 -1.27D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.968626 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -197.535017419 6.65D-05 -2.32D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.968629 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -197.535017419 1.81D-06 -1.55D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.968628 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -197.535017419 2.62D-07 0.00D+00 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -197.535017418864 2.62D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.38039806 -2.60800626 -1.02538000 1.18730887 1.52614270 3.35848786 5.02631964 7.78601106 2 B3u -1.19978199 1.22914003 3.46497583 3 B2u -1.19978199 1.22914003 3.46497583 4 B1g 3.35848786 5 B1u -26.37395913 -1.24494137 0.87480033 1.91296708 2.83182355 4.35757524 6.10058398 8.60956462 6 B2g -0.36032407 1.51674563 5.67416135 7 B3g -0.36032407 1.51674563 5.67416135 8 Au 4.35757524 E(LUMO) : 0.87480033 au (symmetry 5) - E(HOMO) : -0.36032407 au (symmetry 6) ------------------------------------------ gap : 1.23512440 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.026 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -197.535017418864 @ Nuclear repulsion: 54.000000000000 @ Electronic energy: -251.535017418864 @ Final gradient norm: 0.000000262070 Date and time (Linux) : Wed Oct 9 09:59:27 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7076 -0.0123 -0.0157 0.1524 -0.3712 0.0000 0.2335 2 F :s 0.0064 0.6522 0.2158 0.5296 -1.5862 0.0000 0.5458 3 F :s -0.0022 -0.2156 0.2366 -0.3200 1.9521 -0.0000 -0.6886 4 F :pz -0.0034 -0.3788 0.6636 -0.5326 -0.4206 -0.0000 -0.4083 5 F :pz 0.0026 0.1501 -0.1297 1.2529 0.3740 0.0000 0.6816 6 F :dxx -0.0010 -0.0082 0.0063 0.0072 -0.0828 -0.3285 0.3372 7 F :dyy -0.0010 -0.0082 0.0063 0.0072 -0.0828 0.3285 0.3372 8 F :dzz -0.0006 0.0226 -0.0227 0.0499 -0.1023 0.0000 -0.3419 Orbital 8 1 F :s 0.4876 2 F :s 3.1744 3 F :s -1.1738 4 F :pz -0.1564 5 F :pz 0.0892 6 F :dxx -0.5253 7 F :dyy -0.5253 8 F :dzz -0.6479 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7016 -0.8350 0.3794 2 F :px -0.1230 0.9973 -0.2396 3 F :dxz -0.0457 0.0753 0.6009 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7016 -0.8350 0.3794 2 F :py -0.1230 0.9973 -0.2396 3 F :dyz -0.0457 0.0753 0.6009 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6571 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7088 -0.0017 0.0544 0.1055 0.6873 0.0000 -0.2840 2 F :s 0.0079 0.6432 -0.2265 0.1243 2.7317 0.0000 -1.2133 3 F :s -0.0048 0.1721 -3.8708 -1.3975 -8.2805 -0.0000 -1.3086 4 F :pz -0.0063 0.3081 0.0361 1.1289 -0.1943 0.0000 1.6911 5 F :pz 0.0036 -0.0881 2.4372 -0.3415 2.7426 0.0000 0.1563 6 F :dxx -0.0007 0.0050 0.0119 -0.0191 0.1264 -0.3853 0.2949 7 F :dyy -0.0007 0.0050 0.0119 -0.0191 0.1264 0.3853 0.2949 8 F :dzz 0.0006 -0.0146 -0.0001 0.1770 0.0346 -0.0000 -0.7011 Orbital 8 1 F :s 0.0214 2 F :s 1.6942 3 F :s 2.8639 4 F :pz 0.7198 5 F :pz -1.5329 6 F :dxx -0.6432 7 F :dyy -0.6432 8 F :dzz -0.8125 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7910 0.9296 -0.3837 2 F :px 0.1938 -1.7041 -0.1990 3 F :dxz 0.0085 0.0336 1.0622 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7910 0.9296 -0.3837 2 F :py 0.1938 -1.7041 -0.1990 3 F :dyz 0.0085 0.0336 1.0622 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7706 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:59:27 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3804 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3740 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -197.8697844072517853 Iter. 1: Coupled cluster CC2 energy : -197.8696919358689854 Iter. 2: Coupled cluster CC2 energy : -197.8706333709662601 Iter. 3: Coupled cluster CC2 energy : -197.8706970869529300 Iter. 4: Coupled cluster CC2 energy : -197.8706951694775569 Iter. 5: Coupled cluster CC2 energy : -197.8706952297035855 Iter. 6: Coupled cluster CC2 energy : -197.8706952236741188 CC2 energy converged to within 0.10D-07 is -197.870695223674 Final 2-norm of the CC vector function: 4.53686048D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.5350174189 Total MP2 energy: -197.8697844073 Total CC2 energy: -197.8706952237 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3617837401 37.0560205621 2 1.4950040628 40.6811299486 3 1.6395480948 44.6143731380 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.508911483599434 @@ 1 2 -196.375691160861521 @@ 1 3 -196.231147128887102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.0560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8608 % Double Excitation Contribution : 1.1392 % ||T1||/||T2|| : 9.3157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.699751 | | 7 7 | 1 1 | 23 | | -0.699751 | +-----------------------------------------------------------------------------+ | 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.022338 | | 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.022338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0944 % Double Excitation Contribution : 1.9056 % ||T1||/||T2|| : 7.1747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.285225 | | 5 5 | 1 1 | 15 | | 0.429869 | | 6 6 | 1 1 | 21 | | 0.581522 | | 7 7 | 1 1 | 23 | | 0.581522 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | 0.028837 | | 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.028009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198085 Printed all double excitations greater than 0.027609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2172 % Double Excitation Contribution : 2.7828 % ||T1||/||T2|| : 5.9106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.252561 | | 3 3 | 1 1 | 13 | | -0.252561 | | 5 5 | 1 1 | 15 | | 0.810164 | | 6 6 | 1 1 | 21 | | -0.281748 | | 7 7 | 1 1 | 23 | | -0.281748 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.040227 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.040227 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.041108 | | 1 5 5 1 | 2 1 1 2 | 18 7 | 906 | -0.035031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033363 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2425645693 33.8119019011 2 1.3088595317 35.6158795942 3 1.5269026864 41.5491356518 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.628130654368107 @@ 1 2 -196.561835691966678 @@ 1 3 -196.343792537238130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7079 % Double Excitation Contribution (+/-): 0.1230 % / 0.1692 % ||T1||/||T2|| : 18.4751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.667738 | | 7 7 | 1 1 | 23 | | 0.667738 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.012996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.199708 Printed all double excitations greater than 0.010810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6127 % Double Excitation Contribution (+/-): 0.1187 % / 0.2686 % ||T1||/||T2|| : 16.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.695806 | | 7 7 | 1 1 | 23 | | 0.695806 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.012446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3242 % Double Excitation Contribution (+/-): 0.1973 % / 0.4786 % ||T1||/||T2|| : 12.1229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.497230 | | 5 5 | 1 1 | 15 | | 0.823547 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.018440 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.018440 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.016685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016442 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7857951832 21.3825746408 2 1.5786166994 42.9563455287 3 1.7133670661 46.6230895271 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.084900040460013 @@ 2 2 -196.292078524234142 @@ 2 3 -196.157328157620867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9081 % Double Excitation Contribution : 2.0919 % ||T1||/||T2|| : 6.8413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.987117 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.031469 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.051433 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.047068 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033177 | | 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.029708 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.047708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4107 % Double Excitation Contribution : 1.5893 % ||T1||/||T2|| : 7.8689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.970427 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.029529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3903 % Double Excitation Contribution : 1.6097 % ||T1||/||T2|| : 7.8182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.972745 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.033323 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.028639 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.029890 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.043585 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.030377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025374 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7446509868 20.2629841040 2 1.5157679962 41.2461453168 3 1.6774127192 45.6447219809 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.126044236880261 @@ 2 2 -196.354927227510785 @@ 2 3 -196.193282504470886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3224 % Double Excitation Contribution (+/-): 0.2148 % / 0.4628 % ||T1||/||T2|| : 12.1072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.990733 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.026933 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.022344 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.022778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4706 % Double Excitation Contribution (+/-): 0.1672 % / 0.3621 % ||T1||/||T2|| : 13.7079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.980842 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.014581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5113 % Double Excitation Contribution (+/-): 0.1401 % / 0.3486 % ||T1||/||T2|| : 14.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.969142 | +-----------------------------------------------------------------------------+ | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.014406 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.019073 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.014687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013981 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7857951832 21.3825746408 2 1.5786166994 42.9563455287 3 1.7133670661 46.6230895271 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.084900040460013 @@ 3 2 -196.292078524234142 @@ 3 3 -196.157328157620867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9081 % Double Excitation Contribution : 2.0919 % ||T1||/||T2|| : 6.8413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.987117 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033177 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.047708 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.047068 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.051433 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.031469 | | 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.029708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4107 % Double Excitation Contribution : 1.5893 % ||T1||/||T2|| : 7.8689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.970427 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.029529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3903 % Double Excitation Contribution : 1.6097 % ||T1||/||T2|| : 7.8182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.972745 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.033323 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.028639 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.030377 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.043585 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.029890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025374 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7446509868 20.2629841040 2 1.5157679962 41.2461453168 3 1.6774127192 45.6447219809 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.126044236880261 @@ 3 2 -196.354927227510785 @@ 3 3 -196.193282504470858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3224 % Double Excitation Contribution (+/-): 0.2148 % / 0.4628 % ||T1||/||T2|| : 12.1072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.990733 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.022778 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.026933 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.022344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4706 % Double Excitation Contribution (+/-): 0.1672 % / 0.3621 % ||T1||/||T2|| : 13.7079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.980842 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.014581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5113 % Double Excitation Contribution (+/-): 0.1401 % / 0.3486 % ||T1||/||T2|| : 14.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.969142 | +-----------------------------------------------------------------------------+ | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.014687 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.019073 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.014406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013981 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3493228763 36.7169432099 2 1.3617838033 37.0560222815 3 1.8438520478 50.1737664982 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.521372347389075 @@ 4 2 -196.508911420412232 @@ 4 3 -196.026843175902656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7748 % Double Excitation Contribution : 1.2252 % ||T1||/||T2|| : 8.9789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.697662 | | 7 6 | 1 1 | 8 | | -0.697657 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009585 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004703 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005036 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009009 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.004628 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009009 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.004582 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.004582 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006109 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006109 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009585 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.004628 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009009 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009009 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.007885 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010240 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010240 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004703 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005036 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.004582 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.004582 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006109 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006109 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010240 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.007885 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010240 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006104 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006104 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007086 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006104 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006104 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007086 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007086 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007086 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004766 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004767 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005843 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.018194 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.012811 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.018194 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004766 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.010591 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.010638 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007612 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.004854 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005843 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.009991 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005843 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004767 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007612 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.004854 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.009991 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005843 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.018194 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.010591 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.012811 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.018194 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010638 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006462 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005245 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005245 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006093 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006093 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006462 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005245 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006093 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005245 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006093 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006049 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.006050 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006050 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.006049 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012990 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008031 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.013473 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.012202 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.017183 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.010908 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.007831 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014266 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.014326 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014066 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.014326 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014266 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008031 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014066 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.010908 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.007831 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014266 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.013473 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.012203 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.017183 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012990 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014266 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005581 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008090 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.004976 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009831 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.008896 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.010863 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008978 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007978 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005581 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013399 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008090 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.004976 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.008896 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009632 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013400 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007978 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.008895 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.010863 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008978 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.008895 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009832 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.004428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6948 % Double Excitation Contribution : 1.3052 % ||T1||/||T2|| : 8.6957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.699160 | | 7 6 | 1 1 | 8 | | 0.699167 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009636 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004723 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005053 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008770 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.004651 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009016 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.004587 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006104 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005805 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.009636 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004651 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009017 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008770 | | 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | 0.006666 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.007938 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010282 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007298 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004723 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005053 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.004587 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005805 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006104 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007298 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.007938 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010282 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006127 | | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.005169 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.007988 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005554 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007110 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.007988 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | 0.005554 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006127 | | 5 5 7 6 | 2 3 1 1 | 15 15 | 281 | 0.008897 | | 5 5 7 6 | 1 4 1 1 | 14 16 | 299 | 0.008897 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007110 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022752 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.013356 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.017950 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.004785 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010621 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.010714 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007668 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004879 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010052 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005867 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004785 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007668 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.004879 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.010052 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005867 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.017949 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.010621 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.013356 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022751 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010714 | | 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | 0.004851 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006499 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.005269 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006120 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006498 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005269 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006120 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.006085 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006085 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013229 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008196 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.012314 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011916 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.017554 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011144 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.007986 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014443 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.015039 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014359 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.015039 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.017569 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.008196 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014359 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011144 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007986 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.017569 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012314 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011916 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.017554 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013229 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014444 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.005878 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008474 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005234 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007755 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.010050 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.012036 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.009525 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.008487 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005878 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.014085 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008474 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005234 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009121 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.010144 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.014084 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.008487 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010050 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.012036 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.009525 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.009121 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007756 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.010143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.004570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.1738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3384 % Double Excitation Contribution : 2.6616 % ||T1||/||T2|| : 6.0474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.695157 | | 3 2 | 1 1 | 3 | | 0.695281 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.034115 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.039990 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.034112 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.039988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032629 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3088595318 35.6158795973 2 1.3502774211 36.7429176953 3 1.8176682920 49.4612702586 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.561835691852622 @@ 4 2 -196.520417802584262 @@ 4 3 -196.053026931720751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6127 % Double Excitation Contribution (+/-): 0.1187 % / 0.2686 % ||T1||/||T2|| : 16.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.695808 | | 7 6 | 1 1 | 8 | | 0.695804 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004735 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.003154 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006118 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002498 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002965 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004459 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005622 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002920 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004276 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002829 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003065 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004735 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005622 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002920 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004276 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002965 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004459 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004018 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003741 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003591 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002748 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005045 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.003154 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006118 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002498 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003065 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002829 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002748 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005045 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004018 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003741 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003591 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003019 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003019 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003514 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003789 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003514 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005305 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003848 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005428 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003848 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005305 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005428 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.009108 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006246 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006307 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006768 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009248 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004907 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005231 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002836 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003738 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003599 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003141 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004922 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002895 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002836 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003738 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003598 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003141 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004922 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002895 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006769 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009248 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004907 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006246 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.009109 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006307 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.005231 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003199 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002577 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003000 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003199 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002577 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003000 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.002987 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002818 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.002987 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006241 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.003849 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006155 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005780 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008654 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008195 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003591 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005216 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002643 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003763 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005351 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007497 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007028 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007497 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006921 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.003849 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007028 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003591 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005216 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002643 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003763 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006921 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006155 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005780 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008655 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008195 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006241 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005351 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003653 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004266 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004140 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003377 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004971 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005280 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003920 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003466 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006003 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003653 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.003536 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003937 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006003 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003920 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003466 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004139 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004972 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005280 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.003535 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004266 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003938 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.002489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5552 % Double Excitation Contribution (+/-): 0.1337 % / 0.3110 % ||T1||/||T2|| : 14.9613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.700523 | | 7 6 | 1 1 | 8 | | 0.700527 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.004818 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.003358 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006889 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | -0.002976 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004376 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005905 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002976 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004376 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002887 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002887 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004819 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005906 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002976 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004376 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002977 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004376 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | -0.003332 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004127 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003816 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003649 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003649 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003357 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006890 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002887 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002887 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003649 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004127 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003816 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003649 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | -0.003143 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.003989 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | -0.003596 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.002774 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.003988 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.002774 | | 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | 0.004449 | | 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | -0.002859 | | 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | 0.004449 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005575 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.005030 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005829 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | -0.005031 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005575 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.005829 | | 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | 0.002934 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011534 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006682 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006626 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006743 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009839 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005068 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005342 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002900 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003822 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003670 | | 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | -0.002934 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003204 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005017 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002934 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.002901 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003823 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003670 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003204 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005018 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002934 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006742 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.009840 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.005069 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.006683 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011533 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.006625 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005342 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003250 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | -0.003250 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006528 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.004036 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | -0.005838 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.005834 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.009107 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008637 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003804 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005483 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | -0.002768 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003936 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005598 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.008132 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.007369 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.008131 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.008742 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004036 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007370 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003804 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005483 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002768 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003935 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.008742 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005838 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005835 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009107 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.008636 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006528 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005598 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.002811 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.004073 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003591 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005000 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.004252 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005830 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005885 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004387 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.004020 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.002811 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006747 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004073 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.003973 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004489 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006747 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004387 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.004020 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.004998 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005829 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005885 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.003973 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.003592 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004489 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199555 Printed all double excitations greater than 0.002668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.4613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0836 % Double Excitation Contribution (+/-): 0.2712 % / 0.6452 % ||T1||/||T2|| : 10.3985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.695461 | | 3 2 | 1 1 | 3 | | 0.695426 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.004346 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.005740 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004102 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.004044 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.004518 | | 5 2 7 1 | 3 1 1 1 | 16 1 | (-) 16 | 0.004083 | | 5 2 7 1 | 6 1 1 1 | 19 1 | (-) 19 | -0.003865 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.016908 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 77 | 0.005741 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 134 | 0.004347 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 121 | -0.004007 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 139 | -0.005574 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 139 | -0.004007 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005375 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005375 | | 3 5 1 6 | 1 1 1 1 | 1 13 | (-) 229 | 0.003865 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004101 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.004044 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.004518 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.016911 | | 3 5 1 6 | 1 5 1 1 | 1 17 | (-) 305 | 0.004084 | | 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | 0.008272 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.013033 | | 3 1 2 1 | 1 5 1 2 | 3 10 | (+) 463 | -0.004526 | | 3 1 2 1 | 1 5 1 2 | 3 10 | (-) 463 | 0.005047 | | 3 1 2 1 | 2 5 1 2 | 4 10 | (-) 464 | 0.005021 | | 2 1 3 1 | 1 5 1 1 | 5 5 | (+) 410 | 0.004489 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (-) 422 | 0.007403 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.014666 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 432 | -0.010592 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.006416 | | 7 1 6 1 | 1 1 1 2 | 8 6 | (-) 424 | 0.006065 | | 7 1 6 1 | 2 4 1 2 | 9 9 | (+) 458 | 0.004489 | | 7 1 6 1 | 1 5 1 2 | 8 10 | (-) 468 | 0.007403 | | 6 1 7 1 | 1 5 1 1 | 10 5 | (+) 415 | -0.004525 | | 6 1 7 1 | 1 5 1 1 | 10 5 | (-) 415 | 0.005046 | | 6 1 7 1 | 2 5 1 1 | 11 5 | (-) 416 | 0.005021 | | 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | 0.008273 | | 4 2 1 2 | 1 1 1 1 | 1 11 | (-) 472 | 0.006065 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.014668 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (-) 478 | -0.010593 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.013033 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.006415 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.004383 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006103 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.011994 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.011996 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.004383 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006103 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005376 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006866 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.006799 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008556 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008358 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.004258 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005276 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005895 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006948 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006313 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006946 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.005621 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006314 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.004258 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005275 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.005620 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006865 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.006799 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008556 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008358 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005376 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005895 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.007066 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.008963 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.006035 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.015029 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.014356 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.009497 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.010627 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.012679 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.010082 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.012256 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.007066 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.016300 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.008961 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.006035 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.017221 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.012146 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.016303 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.010084 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.012257 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.014362 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.010627 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.012680 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.017222 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.015029 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.012146 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.009496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.003829 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0608597971 28.8674635321 2 1.1515346050 31.3348505680 3 1.4109420886 38.3936872702 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.809835426562984 @@ 5 2 -196.719160618662755 @@ 5 3 -196.459753135101010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7158 % Double Excitation Contribution : 1.2842 % ||T1||/||T2|| : 8.7676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.701643 | | 3 7 | 1 1 | 24 | | -0.701643 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.024349 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031271 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031271 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.024349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5330 % Double Excitation Contribution : 1.4670 % ||T1||/||T2|| : 8.1956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.694731 | | 3 7 | 1 1 | 24 | | 0.694731 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.032738 | | 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.026275 | | 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.026275 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.032738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6169 % Double Excitation Contribution : 2.3831 % ||T1||/||T2|| : 6.4002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.977500 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042138 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.050021 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.045318 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.045318 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.039181 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | -0.031236 | | 1 6 5 6 | 2 2 1 1 | 18 22 | 543 | 0.031078 | | 7 7 3 7 | 2 2 1 1 | 16 24 | 591 | 0.031078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197603 Printed all double excitations greater than 0.030874 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9771601692 26.5898807975 2 1.0252116172 27.8974272127 3 1.3569859660 36.9254664892 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.893535054521550 @@ 5 2 -196.845483606455417 @@ 5 3 -196.513709257642773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6321 % Double Excitation Contribution (+/-): 0.1223 % / 0.2456 % ||T1||/||T2|| : 16.4563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.697607 | | 3 7 | 1 1 | 24 | | 0.697607 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013396 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.013396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199632 Printed all double excitations greater than 0.012131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5755 % Double Excitation Contribution (+/-): 0.1336 % / 0.2909 % ||T1||/||T2|| : 15.3165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.703331 | | 3 7 | 1 1 | 24 | | 0.703331 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014040 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199575 Printed all double excitations greater than 0.013030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2611 % Double Excitation Contribution (+/-): 0.2713 % / 0.4676 % ||T1||/||T2|| : 11.5903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.973247 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.017397 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.021573 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.022004 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.021573 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.022004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017192 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0308782821 28.0516250073 2 1.3318231526 36.2407515054 3 1.5749544736 42.8566912946 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.839816941596638 @@ 6 2 -196.538872071064901 @@ 6 3 -196.295740750062464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.0516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3499 % Double Excitation Contribution : 1.6501 % ||T1||/||T2|| : 7.7203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.985434 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.029612 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.044363 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.036435 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.029005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3682 % Double Excitation Contribution : 1.6318 % ||T1||/||T2|| : 7.7642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.980305 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.026674 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.032854 | | 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.026676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198362 Printed all double excitations greater than 0.025548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4408 % Double Excitation Contribution : 3.5592 % ||T1||/||T2|| : 5.2054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.971114 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.045984 | | 7 4 3 3 | 2 1 1 1 | 16 10 | 241 | 0.039359 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.053993 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.044626 | | 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.060132 | | 5 1 2 1 | 3 1 1 2 | 7 6 | 577 | -0.038617 | | 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.052389 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.049314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037732 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0215794891 27.7985919784 2 1.2762014763 34.7272087016 3 1.5504784932 42.1906659887 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.849115734593340 @@ 6 2 -196.594493747349219 @@ 6 3 -196.320216730437778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5055 % Double Excitation Contribution (+/-): 0.1422 % / 0.3524 % ||T1||/||T2|| : 14.1847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.991881 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.020529 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.015863 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018279 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.014484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4865 % Double Excitation Contribution (+/-): 0.1687 % / 0.3448 % ||T1||/||T2|| : 13.9191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.970642 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.015589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7861 % Double Excitation Contribution (+/-): 0.3815 % / 0.8325 % ||T1||/||T2|| : 9.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.965933 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.024358 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.023702 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.025230 | | 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.028375 | | 5 1 2 1 | 1 2 1 2 | 5 7 | (+) 594 | 0.024671 | | 5 1 2 1 | 1 2 1 2 | 5 7 | (-) 594 | -0.025288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022036 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0308782821 28.0516250073 2 1.3318231526 36.2407515054 3 1.5749544736 42.8566912946 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.839816941596638 @@ 7 2 -196.538872071064901 @@ 7 3 -196.295740750062464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.0516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3499 % Double Excitation Contribution : 1.6501 % ||T1||/||T2|| : 7.7203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.985434 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.029612 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.029005 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.036435 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.044363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3682 % Double Excitation Contribution : 1.6318 % ||T1||/||T2|| : 7.7642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.980305 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.026674 | | 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.026676 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.032854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198362 Printed all double excitations greater than 0.025548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4408 % Double Excitation Contribution : 3.5592 % ||T1||/||T2|| : 5.2054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.971114 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.045984 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 280 | 0.039359 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.053993 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.044626 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.049314 | | 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.052389 | | 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.060132 | | 3 1 5 1 | 1 2 1 2 | 12 7 | 810 | -0.038617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037732 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0215794891 27.7985919784 2 1.2762014763 34.7272087016 3 1.5504784932 42.1906659887 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.849115734593340 @@ 7 2 -196.594493747349219 @@ 7 3 -196.320216730437778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5055 % Double Excitation Contribution (+/-): 0.1422 % / 0.3524 % ||T1||/||T2|| : 14.1847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.991881 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.015863 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.014484 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018279 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.020529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4865 % Double Excitation Contribution (+/-): 0.1687 % / 0.3448 % ||T1||/||T2|| : 13.9191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.970642 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.015589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7861 % Double Excitation Contribution (+/-): 0.3815 % / 0.8325 % ||T1||/||T2|| : 9.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.965933 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.024358 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.023702 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.025230 | | 5 1 3 1 | 3 3 1 2 | 8 8 | (+) 825 | 0.024671 | | 5 1 3 1 | 3 3 1 2 | 8 8 | (-) 825 | -0.025288 | | 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.028375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022036 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0601514804 28.8481892538 2 1.0608600829 28.8674713085 3 2.1432319690 58.3203085604 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.810543743278174 @@ 8 2 -196.809835140784941 @@ 8 3 -195.727463254641634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7375 % Double Excitation Contribution : 1.2625 % ||T1||/||T2|| : 8.8435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.701414 | | 3 6 | 1 1 | 8 | | 0.701477 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008404 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008403 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.005427 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.005427 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008189 | | 5 4 1 1 | 5 1 1 2 | 5 2 | 30 | 0.005065 | | 5 4 1 1 | 1 1 2 2 | 7 2 | 32 | -0.005065 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.011453 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.011452 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008004 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.008003 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008190 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.018050 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.018048 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.012671 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.012671 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016358 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013411 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.008384 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.009483 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013413 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016356 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.009483 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.008384 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013546 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013544 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.007685 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.007685 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.005256 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.015162 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.013690 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010582 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.005256 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.013691 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.015161 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.005881 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.005935 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.005881 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.009724 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.009724 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.005935 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.015124 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.012541 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.015123 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.012540 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010584 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009414 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.009413 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.009639 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.008966 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.004680 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.008966 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.009743 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.007544 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.009743 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006501 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007251 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.005811 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.005559 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.005705 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.005559 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005705 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007049 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006244 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007049 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.007405 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | 0.005723 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.007405 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.005339 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.005339 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.009640 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.004681 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.008967 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.008967 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.007544 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.009743 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.009743 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.006501 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.005559 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.005704 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.007250 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.005811 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.005558 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.005704 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.006243 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007049 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007049 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.005722 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.005339 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.007405 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.007405 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.005339 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.020605 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.012894 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016815 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.005257 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.014366 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008575 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006083 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005216 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012416 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.005881 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.005256 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006083 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.005216 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012415 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.005881 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016814 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.014364 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.012893 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020603 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.008575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.004494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7158 % Double Excitation Contribution : 1.2842 % ||T1||/||T2|| : 8.7676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.701628 | | 3 6 | 1 1 | 8 | | 0.701658 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008449 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008448 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.005497 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.005497 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008234 | | 5 4 1 1 | 5 1 1 2 | 5 2 | 30 | 0.005131 | | 5 4 1 1 | 1 1 2 2 | 7 2 | 32 | 0.005130 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.011520 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.011519 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008099 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008099 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008235 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.018148 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.018148 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.012821 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.012821 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016547 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013467 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.008330 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.009624 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013467 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.016546 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.009625 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.008329 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013609 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013608 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.007794 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.007794 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.017656 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.014950 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011073 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.014951 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.017655 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.005980 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.005461 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.005461 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.005980 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.015198 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.012817 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.015197 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.012816 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011073 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009535 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009536 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.009643 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.008858 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.004678 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.008963 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.007859 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.007552 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.009747 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006506 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007256 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.005809 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.005564 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.005705 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.004949 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.004537 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007040 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006207 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.006910 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.007402 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.005804 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.005529 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.005754 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | 0.008649 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.005111 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.005344 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.009644 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.004679 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.008964 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.008858 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.007552 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.009747 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.007860 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006505 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.004948 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.007255 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.005809 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.005563 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.005705 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.004537 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.006207 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.006910 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007040 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.005802 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.005753 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.005529 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.008649 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.005345 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.005111 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.007402 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.020799 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015588 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016463 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.005259 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.014350 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008582 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006091 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005220 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012428 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.005883 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.005259 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.006091 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005220 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012427 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.005883 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.016462 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.014350 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015588 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.020797 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.008582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.004533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 58.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3697 % Double Excitation Contribution : 2.6303 % ||T1||/||T2|| : 6.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 5 | | -0.696888 | | 7 2 | 1 1 | 3 | | 0.696980 | +-----------------------------------------------------------------------------+ | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.036860 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.036856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.032436 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0252115778 27.8974261412 2 1.0619411789 28.8968894261 3 2.1162886088 57.5871424344 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.845483645831820 @@ 8 2 -196.808754044823075 @@ 8 3 -195.754406614830941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5755 % Double Excitation Contribution (+/-): 0.1336 % / 0.2909 % ||T1||/||T2|| : 15.3165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.703332 | | 3 6 | 1 1 | 8 | | 0.703330 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004124 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004124 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004029 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005618 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005618 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003415 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003842 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003415 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003842 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004028 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008840 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008840 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006144 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006064 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.006144 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.006064 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008036 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006490 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004337 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003959 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004654 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005420 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006490 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008036 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004654 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003959 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006654 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006654 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003864 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003639 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003864 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.003639 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.006841 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005495 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004674 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005108 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005495 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.006842 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.004931 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004624 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004624 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010875 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.004930 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007333 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005926 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006130 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005675 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007333 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005926 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006130 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005108 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004304 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004304 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003955 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009308 | | 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002852 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004800 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004470 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006027 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002963 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004395 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003058 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004849 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.004267 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005218 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.003641 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003913 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003243 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.002898 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.002760 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.002844 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003435 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003102 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003528 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002939 | | 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002760 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.002840 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005098 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.003693 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.002660 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003955 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.009308 | | 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002852 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004800 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006027 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002963 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004394 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004470 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.004267 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005218 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003641 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003913 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003058 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004849 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003243 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.002760 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.002844 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.002899 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003103 | | 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002760 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003528 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003435 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002939 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.002840 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.003693 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.002660 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005420 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004337 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.003005 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.010337 | | 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.003005 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006403 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005675 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010875 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008195 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.002621 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005790 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004674 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004246 | | 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002827 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003017 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006154 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002932 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.002621 | | 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002828 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003017 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006154 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002932 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008195 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005791 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006403 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.010337 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199575 Printed all double excitations greater than 0.002606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5388 % Double Excitation Contribution (+/-): 0.1471 % / 0.3140 % ||T1||/||T2|| : 14.6913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.704297 | | 3 6 | 1 1 | 8 | | 0.704297 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004221 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004221 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.002727 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.002727 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004113 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005752 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005752 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003504 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004021 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003504 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004021 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004113 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.009066 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.009066 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006458 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006368 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006458 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006368 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008287 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006666 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004403 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.004103 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004877 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005660 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006666 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008287 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004877 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.004103 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006804 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006804 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004055 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003863 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004055 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003863 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.008238 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.006257 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005379 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005513 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006257 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.008239 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.002953 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005162 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.002953 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011432 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.005162 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007499 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.006300 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006397 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005822 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007499 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.006300 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006397 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005513 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004535 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004535 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.004051 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009542 | | 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002910 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.004841 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004443 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.006175 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.002994 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004443 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.003945 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.004339 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005280 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003687 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003945 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003264 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.002920 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003467 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003117 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003467 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002810 | | 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | -0.002810 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.003233 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.002913 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.004289 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.002778 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.004267 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.002895 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005750 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004339 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004051 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009542 | | 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | 0.002910 | | 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.002778 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004841 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006175 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002994 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004443 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004443 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.004339 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005280 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003687 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003945 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.003945 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003264 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.002920 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003117 | | 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002810 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003467 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003467 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | 0.002810 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.002913 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.002894 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.002778 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004340 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005660 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.004403 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | 0.002994 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.010625 | | 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002994 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007837 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005822 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011432 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008174 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005856 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005379 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004308 | | 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002867 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003055 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006236 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002953 | | 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | 0.002867 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003055 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.006236 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.002953 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.008174 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.005856 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.007838 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.010625 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.004308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.002716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 57.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0848 % Double Excitation Contribution (+/-): 0.2712 % / 0.6440 % ||T1||/||T2|| : 10.4051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 5 | | 0.702025 | | 7 2 | 1 1 | 3 | | 0.702009 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006792 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.006792 | | 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.005797 | | 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.005797 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005378 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005377 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.008577 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.008577 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008931 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008932 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.016176 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.015577 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.016175 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.015576 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.006964 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007498 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.013227 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.010762 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.013015 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007498 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.006964 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.010764 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.013226 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.005672 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.005672 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.009624 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.011818 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.009623 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.011817 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.006341 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006451 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.009206 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.010046 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006450 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005608 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.006343 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.015442 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.018399 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.018403 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.014692 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.015445 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006411 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005466 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.007103 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.006072 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006412 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005466 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.007104 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.010045 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.011679 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.011680 | | 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005656 | | 5 3 2 1 | 4 1 1 1 | 8 1 | (-) 283 | -0.004533 | | 2 3 5 1 | 2 1 1 1 | 13 1 | (-) 288 | -0.003965 | | 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.004255 | | 1 3 6 1 | 2 1 1 1 | 15 1 | (-) 290 | 0.004688 | | 1 3 6 1 | 4 1 1 1 | 17 1 | (-) 292 | -0.004045 | | 8 4 3 2 | 1 1 1 1 | 11 5 | (+) 362 | 0.004048 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.004017 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009165 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005766 | | 5 2 3 1 | 2 1 1 1 | 7 1 | (-) 643 | 0.004533 | | 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005656 | | 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.004254 | | 4 2 6 1 | 1 1 1 1 | 14 1 | (-) 650 | 0.004688 | | 1 2 7 1 | 2 1 1 1 | 16 1 | (-) 652 | 0.004045 | | 1 2 7 1 | 5 1 1 1 | 19 1 | (-) 655 | -0.003964 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.004016 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.009166 | | 5 1 3 2 | 6 2 1 1 | 11 6 | (+) 742 | 0.004048 | | 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | 0.004433 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005766 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.009247 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.011727 | | 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | -0.004633 | | 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | 0.006905 | | 7 1 2 1 | 2 5 1 2 | 4 10 | (-) 1100 | 0.003917 | | 6 1 3 1 | 1 5 1 1 | 5 5 | (+) 1046 | 0.003991 | | 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.007633 | | 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.009024 | | 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.007179 | | 3 1 6 1 | 2 4 1 2 | 9 9 | (+) 1094 | 0.003991 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.013015 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.007633 | | 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | -0.004633 | | 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | 0.006905 | | 2 1 7 1 | 2 5 1 1 | 11 5 | (-) 1052 | 0.003917 | | 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.009248 | | 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.007179 | | 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.009024 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.011727 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.005608 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.006071 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.014690 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.009204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.003827 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -197.8706952236741188 Iter. 1: Coupled cluster CCSD energy : -197.8752882704892500 Iter. 2: Coupled cluster CCSD energy : -197.8783356338125259 Iter. 3: Coupled cluster CCSD energy : -197.8783703549238737 Iter. 4: Coupled cluster CCSD energy : -197.8783908742395283 Iter. 5: Coupled cluster CCSD energy : -197.8783921534221975 Iter. 6: Coupled cluster CCSD energy : -197.8783916920814647 Iter. 7: Coupled cluster CCSD energy : -197.8783916822052618 CCSD energy converged to within 0.10D-07 is -197.878391682205 Final 2-norm of the CC vector function: 2.26517005D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.5350174189 Total RSTAR energy: -197.8706952237 Total CCSD energy: -197.8783916822 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3589117709 36.9778703056 2 1.4899001071 40.5422442488 3 1.6315086689 44.3956092317 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.519479911297367 @@ 1 2 -196.388491575103075 @@ 1 3 -196.246883013291466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5541 % Double Excitation Contribution : 1.4459 % ||T1||/||T2|| : 8.2560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.698085 | | 7 7 | 1 1 | 23 | | -0.698085 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027085 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2711 % Double Excitation Contribution : 2.7289 % ||T1||/||T2|| : 5.9704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.290148 | | 5 5 | 1 1 | 15 | | 0.459801 | | 6 6 | 1 1 | 21 | | 0.566727 | | 7 7 | 1 1 | 23 | | 0.566727 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.039152 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.039152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.033039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.3956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2347 % Double Excitation Contribution : 4.7653 % ||T1||/||T2|| : 4.4705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.257163 | | 3 3 | 1 1 | 13 | | -0.257163 | | 5 5 | 1 1 | 15 | | 0.784579 | | 6 6 | 1 1 | 21 | | -0.304011 | | 7 7 | 1 1 | 23 | | -0.304011 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.045134 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.045134 | | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.076471 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.076471 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.048823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195177 Printed all double excitations greater than 0.043659 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2397015987 33.7339965075 2 1.3064660767 35.5507503693 3 1.5204785557 41.3743261629 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.638690083522505 @@ 1 2 -196.571925605544550 @@ 1 3 -196.357913126476490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6833 % Double Excitation Contribution (+/-): 0.1291 % / 0.1875 % ||T1||/||T2|| : 17.7422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.666792 | | 7 7 | 1 1 | 23 | | 0.666792 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.199683 Printed all double excitations greater than 0.011255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5697 % Double Excitation Contribution (+/-): 0.1043 % / 0.3259 % ||T1||/||T2|| : 15.2124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.694810 | | 7 7 | 1 1 | 23 | | 0.694810 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199569 Printed all double excitations greater than 0.013119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1745 % Double Excitation Contribution (+/-): 0.1813 % / 0.6442 % ||T1||/||T2|| : 10.9607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.499736 | | 5 5 | 1 1 | 15 | | 0.820984 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.020145 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.020145 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.020070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018172 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7874565036 21.4277814679 2 1.5750812761 42.8601417647 3 1.7073192699 46.4585206232 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.090935178612739 @@ 2 2 -196.303310406149592 @@ 2 3 -196.171072412274299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6175 % Double Excitation Contribution : 2.3825 % ||T1||/||T2|| : 6.4010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.985491 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.032631 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.056957 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.045810 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033749 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.056920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197603 Printed all double excitations greater than 0.030871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7777 % Double Excitation Contribution : 2.2223 % ||T1||/||T2|| : 6.6331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.967679 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.046186 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.030308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8221 % Double Excitation Contribution : 2.1779 % ||T1||/||T2|| : 6.7019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.968476 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.032856 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.041561 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.030695 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031827 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.050302 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.032503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197810 Printed all double excitations greater than 0.029515 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7463055446 20.3080069125 2 1.5101464955 41.0931765032 3 1.6715495669 45.4851774920 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.132086137592694 @@ 2 2 -196.368245186676432 @@ 2 3 -196.206842115264749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3084 % Double Excitation Contribution (+/-): 0.1758 % / 0.5157 % ||T1||/||T2|| : 11.9834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.990375 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.029321 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.020080 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.022760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3046 % Double Excitation Contribution (+/-): 0.1603 % / 0.5351 % ||T1||/||T2|| : 11.9496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.979889 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.017449 | | 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.016940 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.019954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.4852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3994 % Double Excitation Contribution (+/-): 0.1243 % / 0.4762 % ||T1||/||T2|| : 12.8651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.966960 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.016451 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015683 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.021374 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015499 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7874565036 21.4277814679 2 1.5750812761 42.8601417647 3 1.7073192699 46.4585206232 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.090935178612739 @@ 3 2 -196.303310406149620 @@ 3 3 -196.171072412274299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6175 % Double Excitation Contribution : 2.3825 % ||T1||/||T2|| : 6.4010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.985491 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033749 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.056920 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.045810 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.056957 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.032631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197603 Printed all double excitations greater than 0.030871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7777 % Double Excitation Contribution : 2.2223 % ||T1||/||T2|| : 6.6331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.967679 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.030308 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.046186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8221 % Double Excitation Contribution : 2.1779 % ||T1||/||T2|| : 6.7019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.968476 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.032856 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.041561 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.030695 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032503 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.050302 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.031827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197810 Printed all double excitations greater than 0.029515 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7463055446 20.3080069125 2 1.5101464955 41.0931765032 3 1.6715495669 45.4851774920 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.132086137592694 @@ 3 2 -196.368245186676432 @@ 3 3 -196.206842115264749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3084 % Double Excitation Contribution (+/-): 0.1758 % / 0.5157 % ||T1||/||T2|| : 11.9834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.990375 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.022760 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.029321 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.020080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3046 % Double Excitation Contribution (+/-): 0.1603 % / 0.5351 % ||T1||/||T2|| : 11.9496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.979889 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.017449 | | 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.016940 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.019954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.4852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3994 % Double Excitation Contribution (+/-): 0.1243 % / 0.4762 % ||T1||/||T2|| : 12.8651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.966960 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.016451 | | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016034 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.021374 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.015683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015499 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3469606514 36.6526638020 2 1.3589118837 36.9778733744 3 1.8333039547 49.8867382845 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.531431030767891 @@ 4 2 -196.519479798521445 @@ 4 3 -196.045087727522912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4908 % Double Excitation Contribution : 1.5092 % ||T1||/||T2|| : 8.0783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.695961 | | 7 6 | 1 1 | 8 | | -0.695961 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010749 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.005823 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005451 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005428 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009779 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005097 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009779 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005288 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005288 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006829 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006829 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010749 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005097 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009779 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009779 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011591 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011566 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011566 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.005823 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005451 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005428 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005288 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005288 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006829 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006829 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011566 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011591 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011566 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007112 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007112 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008059 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007112 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007112 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008059 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008059 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008059 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006080 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005515 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005515 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006507 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006080 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006507 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007582 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023485 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015855 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023485 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006080 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011941 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013917 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008510 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005689 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007582 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011996 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005515 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007582 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006080 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008510 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005689 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011996 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005515 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007582 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023485 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011941 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015855 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023485 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013917 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005113 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005113 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007723 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006344 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006344 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006266 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007487 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007487 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007723 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005354 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006344 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007487 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006266 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006344 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007487 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005354 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008074 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008074 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008074 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008074 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012908 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.007990 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014162 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011561 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016409 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011091 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008002 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013944 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.016501 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013867 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.016501 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013944 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.007990 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013867 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011091 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008002 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013944 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014162 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011561 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016409 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012908 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013944 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005224 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008333 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007075 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.005117 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011018 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006164 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005803 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005224 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013150 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008333 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.005117 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009020 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006164 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013150 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005803 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.005117 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011018 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.005117 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007075 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.004914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3249 % Double Excitation Contribution : 1.6751 % ||T1||/||T2|| : 7.6614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.697272 | | 7 6 | 1 1 | 8 | | 0.697272 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030579 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6225 % Double Excitation Contribution : 5.3775 % ||T1||/||T2|| : 4.1948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.685082 | | 3 2 | 1 1 | 3 | | 0.685096 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.072059 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.088364 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.072059 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.088363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194548 Printed all double excitations greater than 0.046379 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3064644417 35.5507058798 2 1.3466967998 36.6454840327 3 1.8116500845 49.2975065040 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.571927240503697 @@ 4 2 -196.531694882442082 @@ 4 3 -196.066741597681158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.5507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5697 % Double Excitation Contribution (+/-): 0.1043 % / 0.3260 % ||T1||/||T2|| : 15.2119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.694810 | | 7 6 | 1 1 | 8 | | 0.694810 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005216 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002807 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002889 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.002950 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005745 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002703 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002837 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004894 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005013 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002813 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004528 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002647 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003019 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003454 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005216 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005013 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002813 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004528 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002837 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004894 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005091 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004602 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003856 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002666 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005731 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002807 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002889 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.002950 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005745 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002703 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002647 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003454 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003019 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002666 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005731 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005091 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004602 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003856 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003508 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003508 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003996 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003756 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003996 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004786 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004907 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004786 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004907 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011928 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007831 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006072 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007185 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003027 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008216 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005369 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007183 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002820 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004376 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003515 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002952 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003009 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006214 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002751 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003777 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003027 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002820 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004376 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003515 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002952 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003009 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006214 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002751 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003777 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007185 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008216 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005369 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007831 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011928 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006072 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007183 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003774 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003139 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003750 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003774 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002713 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003139 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003750 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002713 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003967 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003306 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003967 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006418 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.003919 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006235 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005483 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008068 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008020 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003216 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005318 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003925 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004489 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.008842 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007055 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.008842 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006894 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.003919 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007055 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003216 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005318 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003925 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006894 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006235 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005483 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008068 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008020 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006418 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004489 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003818 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.002876 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.002700 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003467 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005084 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004701 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003340 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003467 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005672 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003818 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003617 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003340 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005672 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003467 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.002700 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005084 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004701 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.002876 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003617 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199569 Printed all double excitations greater than 0.002624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4805 % Double Excitation Contribution (+/-): 0.1176 % / 0.4019 % ||T1||/||T2|| : 13.8384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.699458 | | 7 6 | 1 1 | 8 | | 0.699458 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015541 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7765 % Double Excitation Contribution (+/-): 0.2210 % / 1.0024 % ||T1||/||T2|| : 8.9852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.693540 | | 3 2 | 1 1 | 3 | | 0.693566 | +-----------------------------------------------------------------------------+ | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.036238 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.036234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022122 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0586496918 28.8073235063 2 1.1497281784 31.2856951987 3 1.4131712230 38.4543451046 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.819741990442225 @@ 5 2 -196.728663503833246 @@ 5 3 -196.465220459165891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3808 % Double Excitation Contribution : 1.6192 % ||T1||/||T2|| : 7.7948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.700323 | | 3 7 | 1 1 | 24 | | -0.700323 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038024 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2147 % Double Excitation Contribution : 1.7853 % ||T1||/||T2|| : 7.4171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.693378 | | 3 7 | 1 1 | 24 | | 0.693378 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038171 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.038171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3253 % Double Excitation Contribution : 2.6747 % ||T1||/||T2|| : 6.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.974886 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.049979 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.055664 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.042795 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.042795 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.041299 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | -0.033494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.032709 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9744795092 26.5169363301 2 1.0232241882 27.8433465185 3 1.3575278687 36.9402124103 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.903912172985031 @@ 5 2 -196.855167493988745 @@ 5 3 -196.520863813526518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5949 % Double Excitation Contribution (+/-): 0.1156 % / 0.2895 % ||T1||/||T2|| : 15.6788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.697386 | | 3 7 | 1 1 | 24 | | 0.697386 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015311 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.012730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5275 % Double Excitation Contribution (+/-): 0.1164 % / 0.3561 % ||T1||/||T2|| : 14.5133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.702999 | | 3 7 | 1 1 | 24 | | 0.702999 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015946 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.013748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2356 % Double Excitation Contribution (+/-): 0.2312 % / 0.5332 % ||T1||/||T2|| : 11.3942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.971784 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.019909 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.019877 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.021813 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.019877 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.021813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017486 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0256879195 27.9103880578 2 1.3287927959 36.1582913052 3 1.5725678053 42.7917467455 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.852703762675276 @@ 6 2 -196.549598886283775 @@ 6 3 -196.305823876933772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7277 % Double Excitation Contribution : 2.2723 % ||T1||/||T2|| : 6.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.981973 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.035297 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.031594 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.057037 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.040094 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197715 Printed all double excitations greater than 0.030149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8837 % Double Excitation Contribution : 2.1163 % ||T1||/||T2|| : 6.8009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.976896 | +-----------------------------------------------------------------------------+ | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.029132 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.032791 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.041846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.029095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7930 % Double Excitation Contribution : 5.2070 % ||T1||/||T2|| : 4.2667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.961043 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.048392 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.110755 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.067618 | | 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.066899 | | 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.050410 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.057481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194723 Printed all double excitations greater than 0.045638 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0175885329 27.6899925357 2 1.2731312811 34.6436644410 3 1.5488354651 42.1459569180 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.860803149329939 @@ 6 2 -196.605260401059979 @@ 6 3 -196.329556217138219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4132 % Double Excitation Contribution (+/-): 0.1251 % / 0.4617 % ||T1||/||T2|| : 13.0162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.991174 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.015925 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.024264 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020677 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3748 % Double Excitation Contribution (+/-): 0.1664 % / 0.4588 % ||T1||/||T2|| : 12.6071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.969021 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4686 % Double Excitation Contribution (+/-): 0.3188 % / 1.2126 % ||T1||/||T2|| : 8.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.961977 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.026657 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.051558 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034918 | | 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.032052 | | 5 1 2 1 | 1 2 1 2 | 5 7 | (-) 594 | -0.024962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024750 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0256879195 27.9103880578 2 1.3287927959 36.1582913052 3 1.5725678053 42.7917467455 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.852703762675276 @@ 7 2 -196.549598886283775 @@ 7 3 -196.305823876933772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7277 % Double Excitation Contribution : 2.2723 % ||T1||/||T2|| : 6.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.981973 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.031594 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.035297 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033313 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.040094 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.057037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197715 Printed all double excitations greater than 0.030149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8837 % Double Excitation Contribution : 2.1163 % ||T1||/||T2|| : 6.8009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.976896 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.029132 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.032791 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.041846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.029095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7930 % Double Excitation Contribution : 5.2070 % ||T1||/||T2|| : 4.2667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.961043 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.048392 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.110755 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.067618 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.057481 | | 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.050410 | | 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.066899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194723 Printed all double excitations greater than 0.045638 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0175885329 27.6899925357 2 1.2731312811 34.6436644410 3 1.5488354651 42.1459569180 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.860803149329939 @@ 7 2 -196.605260401059979 @@ 7 3 -196.329556217138219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4132 % Double Excitation Contribution (+/-): 0.1251 % / 0.4617 % ||T1||/||T2|| : 13.0162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.991174 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017663 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.015925 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020677 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.024264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3748 % Double Excitation Contribution (+/-): 0.1664 % / 0.4588 % ||T1||/||T2|| : 12.6071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.969021 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4686 % Double Excitation Contribution (+/-): 0.3188 % / 1.2126 % ||T1||/||T2|| : 8.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.961977 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.026657 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.051558 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034918 | | 5 1 3 1 | 3 3 1 2 | 8 8 | (-) 825 | -0.024962 | | 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.032052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024750 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0576780275 28.7808831765 2 1.0586496921 28.8073235166 3 2.0249186324 55.1008389014 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.820713654713359 @@ 8 2 -196.819741990065381 @@ 8 3 -195.853473049758605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4309 % Double Excitation Contribution : 1.5691 % ||T1||/||T2|| : 7.9202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.700219 | | 3 6 | 1 1 | 8 | | 0.700219 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027005 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3808 % Double Excitation Contribution : 1.6192 % ||T1||/||T2|| : 7.7948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.700323 | | 3 6 | 1 1 | 8 | | 0.700323 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027418 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.027418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1710 % Double Excitation Contribution : 99.8290 % ||T1||/||T2|| : 0.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.016952 | | 3 6 | 1 1 | 8 | | 0.016952 | | 6 3 | 1 1 | 5 | | 0.023723 | | 7 2 | 1 1 | 3 | | -0.023712 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.695530 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.695549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.008269 Printed all double excitations greater than 0.199829 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0232246912 27.8433602052 2 1.0592115530 28.8226125270 3 2.0020289551 54.4779790978 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.855166991009838 @@ 8 2 -196.819180129252487 @@ 8 3 -195.876362727064162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5275 % Double Excitation Contribution (+/-): 0.1164 % / 0.3561 % ||T1||/||T2|| : 14.5134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.702998 | | 3 6 | 1 1 | 8 | | 0.702998 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004288 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004288 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004247 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005855 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005855 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003272 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003970 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003272 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003970 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004247 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008663 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008663 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005580 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005613 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005580 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005613 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008091 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006033 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003628 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003734 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004189 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006033 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008091 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003734 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006630 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006630 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003468 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003468 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007458 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004741 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004451 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005123 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004741 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007458 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.004886 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.003851 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.003851 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.009503 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.004886 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007327 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005500 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005888 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005430 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007327 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005500 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005888 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005123 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004057 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004057 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003645 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.008678 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005275 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004881 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005570 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002835 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004645 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003104 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005495 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.005835 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005385 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004413 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004194 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003793 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.002973 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003148 | | 6 5 1 7 | 1 3 2 1 | 3 16 | (-) 563 | -0.002756 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003342 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003576 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003333 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003709 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003824 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003926 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003043 | | 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002788 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.002974 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003516 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005194 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004132 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003375 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003645 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.008678 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005275 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005570 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002835 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004645 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004881 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.005835 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005385 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004413 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004194 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003104 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005495 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003793 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003342 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003576 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.002973 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003148 | | 7 5 1 6 | 1 5 2 1 | 3 17 | (-) 943 | 0.002756 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003333 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003824 | | 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002788 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003926 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003709 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003043 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.002974 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003516 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004132 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003375 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004189 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003628 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002815 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013508 | | 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002815 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007997 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005430 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.009503 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009646 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003343 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006241 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004451 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005475 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003728 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003130 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007577 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003774 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003343 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003728 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003130 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007577 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003774 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009646 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006241 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007997 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013508 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.002750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4710 % Double Excitation Contribution (+/-): 0.1347 % / 0.3943 % ||T1||/||T2|| : 13.7122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.703894 | | 3 6 | 1 1 | 8 | | 0.703894 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004346 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004346 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004307 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005913 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005913 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003436 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004195 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003436 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004195 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004307 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008799 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.008799 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005801 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005898 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.005801 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.005898 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008354 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006173 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003583 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.003866 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004349 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006173 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008354 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003866 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006906 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006906 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003726 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003726 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.003366 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009616 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.005567 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005285 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005654 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.003366 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005567 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.009616 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.003790 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.004988 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.003790 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010013 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.004988 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007431 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005852 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005967 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005539 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007431 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.005852 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.005967 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005654 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004269 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004269 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003630 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.008792 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005417 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004858 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005626 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.002958 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004858 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004367 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006253 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005626 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004739 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004367 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003834 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.002959 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003244 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003027 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003877 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003709 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003877 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.004813 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004733 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.005862 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004597 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.005688 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004189 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007397 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006274 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003630 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.008791 | | 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003173 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005417 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005626 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002958 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004858 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004858 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006253 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005626 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004739 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004367 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004367 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003834 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | 0.002959 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003244 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | -0.003027 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003709 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003877 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003877 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.004733 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.004189 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004597 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006274 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004349 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003583 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | 0.002958 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013811 | | 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002958 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010212 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005539 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010013 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009385 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003366 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006163 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005285 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005416 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003771 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003139 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007640 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003790 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.003366 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003771 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | 0.003139 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.007640 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.003790 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.009385 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006163 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010212 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.013811 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.002909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 54.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1462 % Double Excitation Contribution (+/-): 0.0957 % / 99.7581 % ||T1||/||T2|| : 0.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.008995 | | 3 6 | 1 1 | 8 | | 0.009006 | | 6 3 | 1 1 | 5 | | -0.025472 | | 7 2 | 1 1 | 3 | | -0.025479 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.693136 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.693317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.007647 Printed all double excitations greater than 0.199854 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -197.8783916822052618 Iter. 1: Coupled cluster CC3 energy : -197.8818881277920525 Iter. 2: Coupled cluster CC3 energy : -197.8817669489020830 Iter. 3: Coupled cluster CC3 energy : -197.8817956168351770 Iter. 4: Coupled cluster CC3 energy : -197.8817979930238096 Iter. 5: Coupled cluster CC3 energy : -197.8817975741590089 Iter. 6: Coupled cluster CC3 energy : -197.8817975972512500 Iter. 7: Coupled cluster CC3 energy : -197.8817976023699146 CC3 energy converged to within 0.10D-07 is -197.881797602370 Final 2-norm of the CC vector function: 2.73338229D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.5350174189 Total RSTAR energy: -197.8783916822 Total CC3 energy: -197.8817976024 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.631509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3597429809 37.0004886789 2 1.4892504310 40.5245656627 3 1.6251667045 44.2230356009 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.522054621512979 @@ 1 2 -196.392547171372883 @@ 1 3 -196.256630897888869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.0005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4481 % Double Excitation Contribution : 1.5519 % ||T1||/||T2|| : 7.9647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.697485 | | 7 7 | 1 1 | 23 | | -0.697485 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027875 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3337 % Double Excitation Contribution : 3.6663 % ||T1||/||T2|| : 5.1259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.280048 | | 5 5 | 1 1 | 15 | | 0.451828 | | 6 6 | 1 1 | 21 | | 0.569167 | | 7 7 | 1 1 | 23 | | 0.569167 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.066572 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.066572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196299 Printed all double excitations greater than 0.038295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8053 % Double Excitation Contribution : 12.1947 % ||T1||/||T2|| : 2.6833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.239463 | | 3 3 | 1 1 | 13 | | -0.239463 | | 5 5 | 1 1 | 15 | | 0.742750 | | 6 6 | 1 1 | 21 | | -0.318581 | | 7 7 | 1 1 | 23 | | -0.318581 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.191959 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.191959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.187409 Printed all double excitations greater than 0.069842 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= 1.625167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.359741 37.000427 2 1.489252 40.524596 3 1.625199 44.223917 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.256598516867143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4481 % Double Excitation Contribution : 1.5519 % ||T1||/||T2|| : 7.9647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.697485 | | 7 7 | 1 1 | 23 | | -0.697485 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027875 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3358 % Double Excitation Contribution : 3.6642 % ||T1||/||T2|| : 5.1275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.280055 | | 5 5 | 1 1 | 15 | | 0.451822 | | 6 6 | 1 1 | 21 | | 0.569176 | | 7 7 | 1 1 | 23 | | 0.569176 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.066502 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.066502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8366 % Double Excitation Contribution : 12.1634 % ||T1||/||T2|| : 2.6873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.239497 | | 3 3 | 1 1 | 13 | | -0.239497 | | 5 5 | 1 1 | 15 | | 0.742973 | | 6 6 | 1 1 | 21 | | -0.318531 | | 7 7 | 1 1 | 23 | | -0.318531 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.191593 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.191593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.187442 Printed all double excitations greater than 0.069752 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= 1.489252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.359713 36.999673 2 1.489323 40.526537 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.392474713847150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4512 % Double Excitation Contribution : 1.5488 % ||T1||/||T2|| : 7.9727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.697499 | | 7 7 | 1 1 | 23 | | -0.697499 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027839 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3873 % Double Excitation Contribution : 3.6127 % ||T1||/||T2|| : 5.1653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.280517 | | 5 5 | 1 1 | 15 | | 0.451825 | | 6 6 | 1 1 | 21 | | 0.569257 | | 7 7 | 1 1 | 23 | | 0.569257 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.065021 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.065021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038014 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.359713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.359690 36.999048 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.522107581632298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4543 % Double Excitation Contribution : 1.5457 % ||T1||/||T2|| : 7.9809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.697512 | | 7 7 | 1 1 | 23 | | -0.697512 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027807 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.520479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2411583427 33.7736365286 2 1.3073262698 35.5741574153 3 1.5250492921 41.4987022261 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.640639259668973 @@ 1 2 -196.574471332571250 @@ 1 3 -196.356748310283706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6645 % Double Excitation Contribution (+/-): 0.1357 % / 0.1998 % ||T1||/||T2|| : 17.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.666908 | | 7 7 | 1 1 | 23 | | 0.666908 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.199664 Printed all double excitations greater than 0.011584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5438 % Double Excitation Contribution (+/-): 0.1114 % / 0.3448 % ||T1||/||T2|| : 14.7721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.694427 | | 7 7 | 1 1 | 23 | | 0.694427 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.013508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0763 % Double Excitation Contribution (+/-): 0.2109 % / 0.7128 % ||T1||/||T2|| : 10.3567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.503119 | | 5 5 | 1 1 | 15 | | 0.818538 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.021707 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.021707 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.021054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019222 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= 1.525049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.241161 33.773703 2 1.307328 35.574213 3 1.525057 41.498918 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.356740394512883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6645 % Double Excitation Contribution (+/-): 0.1357 % / 0.1998 % ||T1||/||T2|| : 17.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.666908 | | 7 7 | 1 1 | 23 | | 0.666908 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.199664 Printed all double excitations greater than 0.011584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5438 % Double Excitation Contribution (+/-): 0.1114 % / 0.3448 % ||T1||/||T2|| : 14.7721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.694427 | | 7 7 | 1 1 | 23 | | 0.694427 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.013508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0763 % Double Excitation Contribution (+/-): 0.2109 % / 0.7128 % ||T1||/||T2|| : 10.3567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.503119 | | 5 5 | 1 1 | 15 | | 0.818539 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.021707 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.021707 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.021054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019222 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= 1.307328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.241086 33.771659 2 1.307283 35.572993 Converged root to diff. 0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.574514135942991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6653 % Double Excitation Contribution (+/-): 0.1354 % / 0.1993 % ||T1||/||T2|| : 17.2562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.666914 | | 7 7 | 1 1 | 23 | | 0.666914 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.199665 Printed all double excitations greater than 0.011571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5449 % Double Excitation Contribution (+/-): 0.1111 % / 0.3440 % ||T1||/||T2|| : 14.7889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.694437 | | 7 7 | 1 1 | 23 | | 0.694437 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013493 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.241086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.241054 33.770797 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.640743596950813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6653 % Double Excitation Contribution (+/-): 0.1354 % / 0.1993 % ||T1||/||T2|| : 17.2562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.666914 | | 7 7 | 1 1 | 23 | | 0.666914 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.199665 Printed all double excitations greater than 0.011571 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.707319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7940052646 21.6059823196 2 1.5736405031 42.8209363391 3 1.7085092848 46.4909025749 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.087792337775255 @@ 2 2 -196.308157099235615 @@ 2 3 -196.173288317572172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2971 % Double Excitation Contribution : 2.7029 % ||T1||/||T2|| : 5.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.983739 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.035778 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.061915 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.050657 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035757 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4834 % Double Excitation Contribution : 2.5166 % ||T1||/||T2|| : 6.2238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.966576 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.055076 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.036319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6376 % Double Excitation Contribution : 2.3624 % ||T1||/||T2|| : 6.4289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.967748 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033989 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.043122 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.031595 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032739 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.052254 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030740 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= 1.708509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794008 21.606057 2 1.573640 42.820922 3 1.708510 46.490918 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.173287757638576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2971 % Double Excitation Contribution : 2.7029 % ||T1||/||T2|| : 5.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.983739 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.035778 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.061915 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.050657 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035757 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4834 % Double Excitation Contribution : 2.5166 % ||T1||/||T2|| : 6.2238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.966576 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.055076 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.036319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6376 % Double Excitation Contribution : 2.3624 % ||T1||/||T2|| : 6.4289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.967748 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033989 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.043122 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.031595 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032739 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.052254 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030740 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= 1.573640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.793739 21.598727 2 1.573711 42.822861 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.308086380713036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3080 % Double Excitation Contribution : 2.6920 % ||T1||/||T2|| : 6.0122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.983798 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.035667 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.061738 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.050479 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035684 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4923 % Double Excitation Contribution : 2.5077 % ||T1||/||T2|| : 6.2352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.966618 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.054777 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.036110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031671 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.793739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.792522 21.565619 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.792522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.792520 21.565571 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.089277437536907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3592 % Double Excitation Contribution : 2.6408 % ||T1||/||T2|| : 6.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.984076 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.035146 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.060898 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.049636 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035339 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.061548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032501 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.671550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7530943952 20.4927409355 2 1.5083895519 41.0453676348 3 1.6728432153 45.5203794541 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.128703207119969 @@ 2 2 -196.373408050477735 @@ 2 3 -196.208954387088511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2187 % Double Excitation Contribution (+/-): 0.1987 % / 0.5826 % ||T1||/||T2|| : 11.2692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.989666 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031973 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.022368 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2245 % Double Excitation Contribution (+/-): 0.1765 % / 0.5990 % ||T1||/||T2|| : 11.3113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.979097 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.020791 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3450 % Double Excitation Contribution (+/-): 0.1354 % / 0.5196 % ||T1||/||T2|| : 12.3156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.966200 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.017094 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.022195 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016186 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= 1.672843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.753098 20.492840 2 1.508389 41.045362 3 1.672844 45.520403 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.208953503671211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2187 % Double Excitation Contribution (+/-): 0.1987 % / 0.5826 % ||T1||/||T2|| : 11.2692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.989666 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031973 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.022368 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2245 % Double Excitation Contribution (+/-): 0.1765 % / 0.5990 % ||T1||/||T2|| : 11.3113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.979097 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.020791 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3450 % Double Excitation Contribution (+/-): 0.1354 % / 0.5196 % ||T1||/||T2|| : 12.3156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.966200 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.017094 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.022195 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016186 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= 1.508389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.752771 20.483934 2 1.508477 41.047756 Converged root to diff. -0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.373320286298735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2223 % Double Excitation Contribution (+/-): 0.1977 % / 0.5800 % ||T1||/||T2|| : 11.2954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.989694 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031867 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.022264 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.024949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2271 % Double Excitation Contribution (+/-): 0.1759 % / 0.5969 % ||T1||/||T2|| : 11.3310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.979128 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.020667 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017582 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.752771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751597 20.451995 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751595 20.451938 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.130202703923146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2360 % Double Excitation Contribution (+/-): 0.1943 % / 0.5698 % ||T1||/||T2|| : 11.3967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.989799 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031443 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021877 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.024574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017482 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.707319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7940052646 21.6059823196 2 1.5736405031 42.8209363391 3 1.7085092848 46.4909025749 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.087792337775284 @@ 3 2 -196.308157099235615 @@ 3 3 -196.173288317572201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2971 % Double Excitation Contribution : 2.7029 % ||T1||/||T2|| : 5.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.983739 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035757 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062665 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.050657 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.061915 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.035778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4834 % Double Excitation Contribution : 2.5166 % ||T1||/||T2|| : 6.2238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.966576 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.036319 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.055076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6376 % Double Excitation Contribution : 2.3624 % ||T1||/||T2|| : 6.4289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.967748 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033989 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.043122 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.031595 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033442 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.052254 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.032739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030740 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= 1.708509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794008 21.606057 2 1.573640 42.820922 3 1.708510 46.490918 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.173287757638576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2971 % Double Excitation Contribution : 2.7029 % ||T1||/||T2|| : 5.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.983739 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035757 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062665 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.050657 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.061915 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.035778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4834 % Double Excitation Contribution : 2.5166 % ||T1||/||T2|| : 6.2238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.966576 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.036319 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.055076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6376 % Double Excitation Contribution : 2.3624 % ||T1||/||T2|| : 6.4289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.967748 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033989 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.043122 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.031595 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033442 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.052254 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.032739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030740 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= 1.573640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.793739 21.598727 2 1.573711 42.822861 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.308086380713036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3080 % Double Excitation Contribution : 2.6920 % ||T1||/||T2|| : 6.0122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.983798 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035684 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062469 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.050479 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.061738 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.035667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.8229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4923 % Double Excitation Contribution : 2.5077 % ||T1||/||T2|| : 6.2352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.966618 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.036110 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.054777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031671 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.793739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.792522 21.565619 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.792522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.792520 21.565571 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.089277437536907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3592 % Double Excitation Contribution : 2.6408 % ||T1||/||T2|| : 6.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.984076 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035339 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.061548 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.049636 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.060898 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.035146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032501 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.671550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7530943952 20.4927409355 2 1.5083895519 41.0453676348 3 1.6728432153 45.5203794541 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.128703207119969 @@ 3 2 -196.373408050477735 @@ 3 3 -196.208954387088511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2187 % Double Excitation Contribution (+/-): 0.1987 % / 0.5826 % ||T1||/||T2|| : 11.2692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.989666 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025046 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031973 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.022368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2245 % Double Excitation Contribution (+/-): 0.1765 % / 0.5990 % ||T1||/||T2|| : 11.3113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.979097 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.020791 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3450 % Double Excitation Contribution (+/-): 0.1354 % / 0.5196 % ||T1||/||T2|| : 12.3156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.966200 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.017094 | | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016455 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.022195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016186 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= 1.672843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.753098 20.492840 2 1.508389 41.045362 3 1.672844 45.520403 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.208953503671211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2187 % Double Excitation Contribution (+/-): 0.1987 % / 0.5826 % ||T1||/||T2|| : 11.2692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.989666 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025046 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031973 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.022368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2245 % Double Excitation Contribution (+/-): 0.1765 % / 0.5990 % ||T1||/||T2|| : 11.3113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.979097 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.020791 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3450 % Double Excitation Contribution (+/-): 0.1354 % / 0.5196 % ||T1||/||T2|| : 12.3156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.966200 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.017094 | | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016455 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.022195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016186 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= 1.508389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.752771 20.483934 2 1.508477 41.047756 Converged root to diff. -0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.373320286298735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2223 % Double Excitation Contribution (+/-): 0.1977 % / 0.5800 % ||T1||/||T2|| : 11.2954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.989694 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.024949 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031867 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.022264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2271 % Double Excitation Contribution (+/-): 0.1759 % / 0.5969 % ||T1||/||T2|| : 11.3310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.979128 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.020667 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017582 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.752771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751597 20.451995 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751595 20.451938 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.130202703923175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2360 % Double Excitation Contribution (+/-): 0.1943 % / 0.5698 % ||T1||/||T2|| : 11.3967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.989799 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.024574 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031443 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017482 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.833304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3478888747 36.6779220423 2 1.3597894868 37.0017541705 3 1.6746410861 45.5693020071 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.533908727653085 @@ 4 2 -196.522008115549369 @@ 4 3 -196.207156516290667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4005 % Double Excitation Contribution : 1.5995 % ||T1||/||T2|| : 7.8433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.695375 | | 7 6 | 1 1 | 8 | | -0.695375 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010895 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006178 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005636 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005495 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009913 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005351 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009913 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005443 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005443 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006897 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006897 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010895 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005351 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009913 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009913 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012226 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011703 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011703 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006178 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005636 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005495 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005443 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005443 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006897 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006897 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011703 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012226 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011703 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007329 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007329 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008139 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007329 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007329 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008139 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008139 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008139 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006207 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005634 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005634 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006213 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006207 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006213 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007714 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024199 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015898 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024199 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006207 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011837 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014364 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008421 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005666 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007714 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012296 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005634 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007714 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006207 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008421 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005666 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012296 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005634 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007714 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024199 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011837 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015898 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024199 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014364 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005101 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005101 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007866 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006452 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006452 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006512 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007628 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007628 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007866 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005445 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006452 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007628 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006512 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006452 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007628 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005445 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008340 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008340 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008340 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008340 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013313 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008285 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014699 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011828 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016891 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011376 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008094 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014331 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017078 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014142 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.017078 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014331 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008285 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014142 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011376 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008094 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014331 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014699 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011828 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016891 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013313 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014331 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005755 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008597 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008213 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.007231 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011339 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.005834 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006514 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006597 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005755 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013937 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008597 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.007231 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009279 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006514 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013937 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006597 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.007231 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011339 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.005834 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.007231 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008213 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.005059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1839 % Double Excitation Contribution : 1.8161 % ||T1||/||T2|| : 7.3527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.696544 | | 7 6 | 1 1 | 8 | | 0.696544 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031385 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0563 % Double Excitation Contribution : 99.9437 % ||T1||/||T2|| : 0.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.006781 | | 3 2 | 1 1 | 3 | | -0.006781 | | 6 7 | 1 1 | 10 | | 0.015140 | | 7 6 | 1 1 | 8 | | 0.015140 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.953331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.004746 Printed all double excitations greater than 0.199944 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.674641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.347849 36.676848 2 1.359752 37.000741 3 1.682374 45.779729 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= 1.682374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.347852 36.676919 2 1.359755 37.000808 3 1.682014 45.769921 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= 1.682014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.347852 36.676916 2 1.359755 37.000805 3 1.682031 45.770380 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.199767035782116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4035 % Double Excitation Contribution : 1.5965 % ||T1||/||T2|| : 7.8510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.695392 | | 7 6 | 1 1 | 8 | | -0.695392 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010892 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006161 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005632 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005494 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009911 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005343 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009911 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005440 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005440 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006896 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006896 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010892 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005343 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009911 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009911 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012206 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011701 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011701 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006161 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005632 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005494 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005440 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005440 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006896 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006896 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011701 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012206 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011701 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007325 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007325 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008138 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007325 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007325 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008138 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008138 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008138 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006205 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005632 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005632 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006223 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006205 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006223 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007711 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024162 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015883 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024162 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006205 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011824 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014341 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008416 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005667 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007711 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012282 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005632 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007711 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006205 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008416 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005667 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012282 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005632 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007711 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024162 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011824 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015883 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024162 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014341 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005102 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005102 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007863 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006450 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006450 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006507 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007625 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007625 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007863 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005444 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006450 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007625 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006507 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006450 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007625 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005444 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008334 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008334 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008334 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008334 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013301 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008278 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014677 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011824 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016881 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011372 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008094 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014317 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017056 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014138 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.017056 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014317 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008278 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014138 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011372 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008094 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014317 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014677 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011824 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016881 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013301 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014317 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005740 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008593 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008180 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.007175 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011333 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.005802 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006501 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006576 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005740 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013920 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008593 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.007175 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009275 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006501 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013920 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006576 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.007175 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011333 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.005802 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.007175 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008180 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.005054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1894 % Double Excitation Contribution : 1.8106 % ||T1||/||T2|| : 7.3642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.696567 | | 7 6 | 1 1 | 8 | | 0.696567 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031346 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.7704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0573 % Double Excitation Contribution : 99.9427 % ||T1||/||T2|| : 0.0239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.006975 | | 3 2 | 1 1 | 3 | | -0.006975 | | 6 7 | 1 1 | 10 | | 0.015211 | | 7 6 | 1 1 | 8 | | 0.015211 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.952557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.004788 Printed all double excitations greater than 0.199943 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.359755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.347783 36.675036 2 1.359690 36.999053 Converged root to diff. 0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.522107400107672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4091 % Double Excitation Contribution : 1.5909 % ||T1||/||T2|| : 7.8650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.695420 | | 7 6 | 1 1 | 8 | | -0.695420 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010887 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006140 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005625 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005492 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009906 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005329 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009906 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005435 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005435 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006894 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006894 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010887 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005329 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009906 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009906 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012171 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011696 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011696 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006140 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005625 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005492 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005435 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005435 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006894 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006894 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011696 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012171 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011696 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007317 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007317 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008135 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007317 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007317 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008135 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008135 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008135 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006201 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005627 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005627 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006239 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006201 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006239 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007707 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024098 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015858 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024098 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006201 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011804 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014300 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008406 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005669 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007707 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012256 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005627 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007707 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006201 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008406 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005669 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012256 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005627 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007707 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024098 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011804 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015858 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024098 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014300 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005102 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005102 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007858 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006447 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006447 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006496 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007619 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007619 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007858 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005441 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006447 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007619 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006496 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006447 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007619 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005441 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008324 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008324 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008324 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008324 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013279 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008265 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014637 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011815 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016860 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011363 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008092 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014293 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017015 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014129 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.017015 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014293 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008265 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014129 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011363 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008092 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014293 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014637 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011815 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016860 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013279 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014293 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005712 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008585 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008120 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.007061 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011324 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.005742 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006482 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006536 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005712 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013887 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008585 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.007061 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009268 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006482 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013887 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006536 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.007061 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011324 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.005742 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.007061 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008120 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.005045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1995 % Double Excitation Contribution : 1.8005 % ||T1||/||T2|| : 7.3852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.696609 | | 7 6 | 1 1 | 8 | | 0.696609 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031270 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198191 Printed all double excitations greater than 0.026836 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.347783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.347779 36.674944 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.534018179627736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4091 % Double Excitation Contribution : 1.5909 % ||T1||/||T2|| : 7.8650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.695420 | | 7 6 | 1 1 | 8 | | -0.695420 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010887 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006140 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005625 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005492 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009906 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005329 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009906 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005435 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005435 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006894 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006894 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010887 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005329 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009906 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009906 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012171 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011696 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011696 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006140 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005625 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005492 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005435 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005435 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006894 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006894 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011696 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012171 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011696 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007317 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007317 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008135 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007317 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007317 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008135 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008135 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008135 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006201 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005627 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005627 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006239 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006201 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006239 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007707 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024098 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015858 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024098 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006201 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011804 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014300 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008406 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005669 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007707 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012256 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005627 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007707 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006201 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008406 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005669 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012256 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005627 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007707 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024098 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011804 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015858 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024098 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014300 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005102 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005102 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007858 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006447 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006447 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006496 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007619 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007619 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007858 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005441 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006447 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007619 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006496 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006447 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007619 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005441 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008324 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008324 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008324 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008324 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013279 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008265 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014637 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011815 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016860 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011363 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008092 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014293 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017015 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014129 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.017015 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014293 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008265 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014129 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011363 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008092 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014293 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014637 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011815 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016860 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013279 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014293 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005712 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008585 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008120 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.007061 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011324 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.005742 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006482 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006536 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005712 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013887 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008585 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.007061 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009268 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006482 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013887 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006536 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.007061 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011324 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.005742 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.007061 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008120 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.005045 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.811650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3074002125 35.5761694982 2 1.3478159651 36.6759380695 3 1.6223206166 44.1455896095 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.574397389881852 @@ 4 2 -196.533981637311996 @@ 4 3 -196.259476985788837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5422 % Double Excitation Contribution (+/-): 0.1118 % / 0.3460 % ||T1||/||T2|| : 14.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.694414 | | 7 6 | 1 1 | 8 | | 0.694414 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005295 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002886 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002961 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003012 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006113 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002753 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002862 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004960 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002719 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005210 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002847 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004603 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002736 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003068 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003503 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005295 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002719 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005210 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002847 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004603 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002862 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004960 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005482 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004810 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003893 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005797 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002886 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002961 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003012 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006113 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002753 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002736 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003503 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003068 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005797 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005482 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004810 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003893 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003627 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003627 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004051 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003819 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004051 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005120 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002766 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005052 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002766 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005120 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005052 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012335 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007876 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006176 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007321 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003087 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008688 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005330 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007414 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002732 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004354 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003654 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002941 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003040 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006357 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002806 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003836 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003087 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002732 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004354 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003654 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002941 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003040 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006357 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002806 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003836 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007321 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008688 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005330 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007876 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012335 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006176 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007414 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003843 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003188 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003815 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003843 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002765 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003188 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003815 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002765 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004110 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003399 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004110 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006600 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004053 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006476 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005612 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008349 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008244 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003302 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005452 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003966 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004641 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009193 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007195 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009193 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007079 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004053 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007195 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003302 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005452 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003966 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007079 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006476 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005612 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008349 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008244 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006600 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004641 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003945 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003366 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003667 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003532 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005236 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005263 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003528 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003789 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006016 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003945 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003706 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003528 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006016 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003789 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003667 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005236 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005263 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003366 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003706 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199542 Printed all double excitations greater than 0.002706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4324 % Double Excitation Contribution (+/-): 0.1274 % / 0.4402 % ||T1||/||T2|| : 13.2359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.699042 | | 7 6 | 1 1 | 8 | | 0.699042 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.016028 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.016028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.1456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2869 % Double Excitation Contribution (+/-): 0.3142 % / 99.3988 % ||T1||/||T2|| : 0.0536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.012722 | | 3 2 | 1 1 | 3 | | -0.012722 | | 6 7 | 1 1 | 10 | | -0.035319 | | 7 6 | 1 1 | 8 | | 0.035319 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.952768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.010713 Printed all double excitations greater than 0.199713 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= 1.622321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.307354 35.574916 2 1.347766 36.674567 3 1.631885 44.405836 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= 1.631885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.307359 35.575037 2 1.347770 36.674699 3 1.631426 44.393370 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= 1.631426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.307358 35.575031 2 1.347770 36.674693 3 1.631448 44.393968 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.250349235455246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.5750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5432 % Double Excitation Contribution (+/-): 0.1115 % / 0.3453 % ||T1||/||T2|| : 14.7625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.694424 | | 7 6 | 1 1 | 8 | | 0.694424 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005292 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002885 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002958 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003011 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006102 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002752 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002860 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004958 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002715 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005202 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002845 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004600 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002735 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003066 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003501 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005292 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002715 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005202 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002845 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004600 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002860 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004958 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005470 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004805 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003892 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005795 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002885 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002958 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003011 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006102 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002752 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002735 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003501 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003066 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005795 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005470 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004805 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003892 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003625 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003625 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004050 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003816 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004050 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005110 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002753 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005045 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002753 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005110 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005045 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012317 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007869 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006172 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007312 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003086 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008666 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005323 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007403 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002731 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004351 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003649 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002942 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003036 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006351 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002805 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003835 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003086 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002731 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004351 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003649 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002942 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003036 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006351 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002805 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003835 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007312 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008666 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005323 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007869 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012317 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006172 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007403 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003841 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003187 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003814 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003841 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002764 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003187 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003814 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002764 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004107 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003397 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004107 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006593 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004048 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006464 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005606 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008341 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008237 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003298 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005447 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003965 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004633 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009179 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007189 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009179 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007071 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004048 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007189 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003298 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005447 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003965 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007071 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006464 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005606 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008341 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008237 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006593 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004633 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003941 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003351 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003653 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003530 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005232 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005247 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003523 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003779 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006006 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003941 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003703 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003523 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006006 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003779 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003653 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005232 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005247 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003351 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003703 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.002703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4346 % Double Excitation Contribution (+/-): 0.1270 % / 0.4384 % ||T1||/||T2|| : 13.2616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.699055 | | 7 6 | 1 1 | 8 | | 0.699055 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.016010 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.016010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.3940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2905 % Double Excitation Contribution (+/-): 0.3184 % / 99.3911 % ||T1||/||T2|| : 0.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.012996 | | 3 2 | 1 1 | 3 | | -0.012996 | | 6 7 | 1 1 | 10 | | -0.035463 | | 7 6 | 1 1 | 8 | | 0.035463 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.951809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.010780 Printed all double excitations greater than 0.199709 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= 1.347770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.307288 35.573128 2 1.347697 36.672704 Converged root to diff. 0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.534100470836762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5447 % Double Excitation Contribution (+/-): 0.1112 % / 0.3441 % ||T1||/||T2|| : 14.7867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.694435 | | 7 6 | 1 1 | 8 | | 0.694435 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005290 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002882 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002959 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003009 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006089 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002751 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002860 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004956 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002709 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005194 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002844 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004598 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002732 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003065 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003500 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005290 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002709 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005194 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002844 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004598 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002860 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004956 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005446 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004796 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003891 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005793 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002882 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002959 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003009 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006089 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002751 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002732 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003500 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003065 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005793 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005446 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004796 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003891 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003621 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003621 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004049 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003816 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004049 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005092 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002733 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005043 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002733 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005092 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005043 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012280 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007857 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006171 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007291 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003084 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008632 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005315 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007383 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002729 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004346 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003640 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002942 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003030 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006340 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002803 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003833 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003084 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002729 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004346 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003640 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002942 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003030 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006340 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002803 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003833 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007291 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008632 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005315 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007857 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012280 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006171 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007383 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003840 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003186 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003812 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003840 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002763 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003186 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003812 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002763 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004102 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003394 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004102 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006585 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004044 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006445 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005604 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008333 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008231 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003297 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005445 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003965 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004626 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009155 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007187 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009155 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007063 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004044 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007187 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003297 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005445 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003965 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007063 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006445 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005604 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008333 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008231 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006585 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004626 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003940 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003326 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003601 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003531 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005230 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005219 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003509 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003763 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005995 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003940 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003704 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003509 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005995 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003763 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003601 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005230 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005219 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003326 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003704 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.002699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4377 % Double Excitation Contribution (+/-): 0.1266 % / 0.4357 % ||T1||/||T2|| : 13.2980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.699071 | | 7 6 | 1 1 | 8 | | 0.699071 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015961 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.014998 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.307288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.307272 35.572680 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.574525625713761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5447 % Double Excitation Contribution (+/-): 0.1112 % / 0.3441 % ||T1||/||T2|| : 14.7867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.694435 | | 7 6 | 1 1 | 8 | | 0.694435 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005290 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002882 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002959 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003009 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006089 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002751 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002860 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004956 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002709 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005194 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002844 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004598 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002732 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003065 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003500 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005290 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002709 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005194 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002844 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004598 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002860 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004956 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005446 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004796 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003891 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005793 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002882 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002959 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003009 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006089 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002751 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002732 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003500 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003065 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005793 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005446 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004796 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003891 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003621 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003621 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004049 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003816 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004049 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005092 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002733 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005043 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002733 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005092 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005043 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012280 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007857 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006171 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007291 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003084 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008632 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005315 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007383 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002729 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004346 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003640 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002942 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003030 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006340 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002803 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003833 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003084 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002729 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004346 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003640 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002942 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003030 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006340 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002803 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003833 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007291 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008632 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005315 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007857 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012280 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006171 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007383 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003840 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003186 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003812 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003840 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002763 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003186 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003812 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002763 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004102 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003394 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004102 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006585 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004044 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006445 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005604 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008333 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008231 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003297 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005445 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003965 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004626 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009155 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007187 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009155 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007063 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004044 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007187 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003297 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005445 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003965 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007063 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006445 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005604 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008333 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008231 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006585 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004626 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003940 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003326 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003601 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003531 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005230 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005219 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003509 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003763 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005995 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003940 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003704 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003509 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005995 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003763 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003601 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005230 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005219 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003326 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003704 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.002699 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.413171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0597493286 28.8372461460 2 1.1499041044 31.2904823888 3 1.4194961790 38.6264559121 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.822048273798146 @@ 5 2 -196.731893497994150 @@ 5 3 -196.462301423341472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2806 % Double Excitation Contribution : 1.7194 % ||T1||/||T2|| : 7.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.699901 | | 3 7 | 1 1 | 24 | | -0.699901 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038950 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0975 % Double Excitation Contribution : 1.9025 % ||T1||/||T2|| : 7.1807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.693295 | | 3 7 | 1 1 | 24 | | 0.693295 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039432 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9839 % Double Excitation Contribution : 3.0161 % ||T1||/||T2|| : 5.6706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.972825 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.052916 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.058244 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.047240 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.047240 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.044846 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | -0.034902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034734 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= 1.419496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.059752 28.837311 2 1.149906 31.290526 3 1.419509 38.626805 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.462288604188956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2806 % Double Excitation Contribution : 1.7194 % ||T1||/||T2|| : 7.5604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.699901 | | 3 7 | 1 1 | 24 | | -0.699901 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038950 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0975 % Double Excitation Contribution : 1.9025 % ||T1||/||T2|| : 7.1807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.693295 | | 3 7 | 1 1 | 24 | | 0.693295 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039432 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9839 % Double Excitation Contribution : 3.0161 % ||T1||/||T2|| : 5.6706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.972824 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.052916 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.058244 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.047240 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.047240 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.044846 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | -0.034902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034734 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= 1.149906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.059682 28.835401 2 1.149870 31.289555 Converged root to diff. 0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -196.731927589663599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2859 % Double Excitation Contribution : 1.7141 % ||T1||/||T2|| : 7.5724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.699922 | | 3 7 | 1 1 | 24 | | -0.699922 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038884 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1033 % Double Excitation Contribution : 1.8967 % ||T1||/||T2|| : 7.1919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.693307 | | 3 7 | 1 1 | 24 | | 0.693307 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039352 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198094 Printed all double excitations greater than 0.027544 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.059682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.059663 28.834887 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -196.822134962888072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2875 % Double Excitation Contribution : 1.7125 % ||T1||/||T2|| : 7.5759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.699928 | | 3 7 | 1 1 | 24 | | -0.699928 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038868 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026172 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.357528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9760065418 26.5584890008 2 1.0243807796 27.8748189711 3 1.3634565278 37.1015394306 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.905791060554634 @@ 5 2 -196.857416822764776 @@ 5 3 -196.518341074606298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5680 % Double Excitation Contribution (+/-): 0.1214 % / 0.3106 % ||T1||/||T2|| : 15.1808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.697183 | | 3 7 | 1 1 | 24 | | 0.697183 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016123 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199567 Printed all double excitations greater than 0.013146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4967 % Double Excitation Contribution (+/-): 0.1249 % / 0.3783 % ||T1||/||T2|| : 14.0608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.702793 | | 3 7 | 1 1 | 24 | | 0.702793 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016824 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1386 % Double Excitation Contribution (+/-): 0.2652 % / 0.5962 % ||T1||/||T2|| : 10.7282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.970931 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.020748 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.021923 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.023868 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.021923 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.023868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018562 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= 1.363457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.976010 26.558586 2 1.024384 27.874907 3 1.363470 37.101899 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.518327858670915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5680 % Double Excitation Contribution (+/-): 0.1214 % / 0.3106 % ||T1||/||T2|| : 15.1808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.697183 | | 3 7 | 1 1 | 24 | | 0.697183 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016123 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199567 Printed all double excitations greater than 0.013146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4967 % Double Excitation Contribution (+/-): 0.1249 % / 0.3783 % ||T1||/||T2|| : 14.0608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.702793 | | 3 7 | 1 1 | 24 | | 0.702793 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016824 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1386 % Double Excitation Contribution (+/-): 0.2652 % / 0.5962 % ||T1||/||T2|| : 10.7282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.970931 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.020748 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.021923 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.023868 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.021923 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.023868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018562 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= 1.024384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975889 26.555293 2 1.024291 27.872368 Converged root to diff. 0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -196.857506879163253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5695 % Double Excitation Contribution (+/-): 0.1210 % / 0.3095 % ||T1||/||T2|| : 15.2074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.697194 | | 3 7 | 1 1 | 24 | | 0.697194 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016081 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199569 Printed all double excitations greater than 0.013123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4987 % Double Excitation Contribution (+/-): 0.1244 % / 0.3769 % ||T1||/||T2|| : 14.0878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.702804 | | 3 7 | 1 1 | 24 | | 0.702804 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016763 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014161 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.975889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975874 26.554889 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -196.905923349093683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5699 % Double Excitation Contribution (+/-): 0.1210 % / 0.3091 % ||T1||/||T2|| : 15.2148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.697194 | | 3 7 | 1 1 | 24 | | 0.697194 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016059 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199569 Printed all double excitations greater than 0.013117 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.572568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0288452391 27.9963030924 2 1.3305498543 36.2061032965 3 1.5771834517 42.9173448749 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.852952363318792 @@ 6 2 -196.551247748047473 @@ 6 3 -196.304614150630243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4945 % Double Excitation Contribution : 2.5055 % ||T1||/||T2|| : 6.2379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.980669 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.037076 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.031970 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.034046 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.059658 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042522 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.034531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6866 % Double Excitation Contribution : 2.3134 % ||T1||/||T2|| : 6.4982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.975752 | +-----------------------------------------------------------------------------+ | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.030475 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.034299 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6589 % Double Excitation Contribution : 7.3411 % ||T1||/||T2|| : 3.5527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.949497 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.153172 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.093239 | | 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.074385 | | 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.056247 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.063062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192519 Printed all double excitations greater than 0.054189 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= 1.577183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028850 27.996425 2 1.330552 36.206172 3 1.577189 42.917507 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.304608197937796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4945 % Double Excitation Contribution : 2.5055 % ||T1||/||T2|| : 6.2379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.980669 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.037076 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.031970 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.034046 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.059658 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042522 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.034531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6866 % Double Excitation Contribution : 2.3134 % ||T1||/||T2|| : 6.4982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.975752 | +-----------------------------------------------------------------------------+ | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.030475 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.034299 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6589 % Double Excitation Contribution : 7.3411 % ||T1||/||T2|| : 3.5527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.949497 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.153172 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.093239 | | 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.074385 | | 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.056247 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.063062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192519 Printed all double excitations greater than 0.054189 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= 1.330552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028647 27.990919 2 1.330460 36.203670 Converged root to diff. 0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.551337159726899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5071 % Double Excitation Contribution : 2.4929 % ||T1||/||T2|| : 6.2541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.980736 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.036983 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.031734 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033922 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.059503 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042368 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.034450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6961 % Double Excitation Contribution : 2.3039 % ||T1||/||T2|| : 6.5119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.975804 | +-----------------------------------------------------------------------------+ | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.030435 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.034229 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030357 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028435 27.985152 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028435 27.985148 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -196.853362321350232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5212 % Double Excitation Contribution : 2.4788 % ||T1||/||T2|| : 6.2723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.980813 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.036882 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033791 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.059336 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042209 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.034371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197506 Printed all double excitations greater than 0.031489 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.548835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0210778284 27.7849410963 2 1.2750279638 34.6952758017 3 1.5539254878 42.2844634814 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.860719773990724 @@ 6 2 -196.606769638557978 @@ 6 3 -196.327872114599870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3586 % Double Excitation Contribution (+/-): 0.1357 % / 0.5057 % ||T1||/||T2|| : 12.4462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.990821 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.017029 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025623 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.021831 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3073 % Double Excitation Contribution (+/-): 0.1841 % / 0.5087 % ||T1||/||T2|| : 11.9731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.968623 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8991 % Double Excitation Contribution (+/-): 0.3901 % / 1.7108 % ||T1||/||T2|| : 6.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.958466 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.071054 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.048406 | | 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.035878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028989 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= 1.553925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.021085 27.785124 2 1.275032 34.695391 3 1.553940 42.284859 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.327857565304157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3586 % Double Excitation Contribution (+/-): 0.1357 % / 0.5057 % ||T1||/||T2|| : 12.4462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.990821 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.017029 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025623 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.021831 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3073 % Double Excitation Contribution (+/-): 0.1841 % / 0.5087 % ||T1||/||T2|| : 11.9731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.968623 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8991 % Double Excitation Contribution (+/-): 0.3901 % / 1.7108 % ||T1||/||T2|| : 6.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.958466 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.071054 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.048406 | | 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.035878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028989 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= 1.275032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020840 27.778473 2 1.274919 34.692301 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= 1.274919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020840 27.778469 2 1.274919 34.692299 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.606879038521754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3619 % Double Excitation Contribution (+/-): 0.1351 % / 0.5030 % ||T1||/||T2|| : 12.4790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.990840 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.016955 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025529 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.021747 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3110 % Double Excitation Contribution (+/-): 0.1831 % / 0.5059 % ||T1||/||T2|| : 12.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.968641 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016601 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.020840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020647 27.773230 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.020647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020647 27.773225 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -196.861150338013232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3647 % Double Excitation Contribution (+/-): 0.1346 % / 0.5007 % ||T1||/||T2|| : 12.5066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.990855 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.016895 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025455 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.021682 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015941 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.572568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0288452391 27.9963030924 2 1.3305498543 36.2061032965 3 1.5771834517 42.9173448749 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.852952363318792 @@ 7 2 -196.551247748047501 @@ 7 3 -196.304614150630243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4945 % Double Excitation Contribution : 2.5055 % ||T1||/||T2|| : 6.2379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.980669 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.034046 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.031970 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.037076 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.034531 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042522 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.059658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6866 % Double Excitation Contribution : 2.3134 % ||T1||/||T2|| : 6.4982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.975752 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.030475 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.034299 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6589 % Double Excitation Contribution : 7.3411 % ||T1||/||T2|| : 3.5527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.949497 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.153172 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.093239 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.063062 | | 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.056247 | | 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.074385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192519 Printed all double excitations greater than 0.054189 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= 1.577183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028850 27.996425 2 1.330552 36.206172 3 1.577189 42.917507 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.304608197937796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4945 % Double Excitation Contribution : 2.5055 % ||T1||/||T2|| : 6.2379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.980669 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.034046 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.031970 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.037076 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.034531 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042522 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.059658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6866 % Double Excitation Contribution : 2.3134 % ||T1||/||T2|| : 6.4982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.975752 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.030475 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.034299 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6589 % Double Excitation Contribution : 7.3411 % ||T1||/||T2|| : 3.5527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.949497 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.153172 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.093239 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.063062 | | 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.056247 | | 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.074385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192519 Printed all double excitations greater than 0.054189 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= 1.330552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028647 27.990919 2 1.330460 36.203670 Converged root to diff. 0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.551337159726899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5071 % Double Excitation Contribution : 2.4929 % ||T1||/||T2|| : 6.2541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.980736 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033922 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.031734 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.036983 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.034450 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042368 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.059503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6961 % Double Excitation Contribution : 2.3039 % ||T1||/||T2|| : 6.5119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.975804 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.030435 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.034229 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030357 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028435 27.985152 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.028435 27.985148 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -196.853362321350232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5212 % Double Excitation Contribution : 2.4788 % ||T1||/||T2|| : 6.2723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.980813 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033791 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.036882 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.034371 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042209 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.059336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197506 Printed all double excitations greater than 0.031489 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.548835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0210778284 27.7849410963 2 1.2750279638 34.6952758017 3 1.5539254878 42.2844634814 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.860719773990752 @@ 7 2 -196.606769638557978 @@ 7 3 -196.327872114599870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3586 % Double Excitation Contribution (+/-): 0.1357 % / 0.5057 % ||T1||/||T2|| : 12.4462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.990821 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018224 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.017029 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.021831 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3073 % Double Excitation Contribution (+/-): 0.1841 % / 0.5087 % ||T1||/||T2|| : 11.9731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.968623 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8991 % Double Excitation Contribution (+/-): 0.3901 % / 1.7108 % ||T1||/||T2|| : 6.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.958466 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.071054 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.048406 | | 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.035878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028989 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= 1.553925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.021085 27.785124 2 1.275032 34.695391 3 1.553940 42.284859 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.327857565304157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3586 % Double Excitation Contribution (+/-): 0.1357 % / 0.5057 % ||T1||/||T2|| : 12.4462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.990821 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018224 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.017029 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.021831 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3073 % Double Excitation Contribution (+/-): 0.1841 % / 0.5087 % ||T1||/||T2|| : 11.9731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.968623 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8991 % Double Excitation Contribution (+/-): 0.3901 % / 1.7108 % ||T1||/||T2|| : 6.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.958466 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.071054 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.048406 | | 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.035878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028989 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= 1.275032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020840 27.778473 2 1.274919 34.692301 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= 1.274919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020840 27.778469 2 1.274919 34.692299 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.606879038521754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3619 % Double Excitation Contribution (+/-): 0.1351 % / 0.5030 % ||T1||/||T2|| : 12.4790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.990840 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018183 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.016955 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.021747 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3110 % Double Excitation Contribution (+/-): 0.1831 % / 0.5059 % ||T1||/||T2|| : 12.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.968641 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016601 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.020840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020647 27.773230 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.020647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020647 27.773225 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -196.861150338013260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3647 % Double Excitation Contribution (+/-): 0.1346 % / 0.5007 % ||T1||/||T2|| : 12.5066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.990855 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018149 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.016895 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.021682 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015941 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 2.024919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0590083382 28.8170827737 2 1.0599573999 28.8429080552 3 1.8267296100 49.7078412658 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.822789264120729 @@ 8 2 -196.821840202456741 @@ 8 3 -196.055067992354310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3282 % Double Excitation Contribution : 1.6718 % ||T1||/||T2|| : 7.6692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.699772 | | 3 6 | 1 1 | 8 | | 0.699772 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027961 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2660 % Double Excitation Contribution : 1.7340 % ||T1||/||T2|| : 7.5280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.699844 | | 3 6 | 1 1 | 8 | | 0.699844 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.028344 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0770 % Double Excitation Contribution : 99.9230 % ||T1||/||T2|| : 0.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.018562 | | 3 6 | 1 1 | 8 | | 0.018562 | | 6 3 | 1 1 | 5 | | 0.006218 | | 7 2 | 1 1 | 3 | | -0.006218 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.700863 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.700863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.005551 Printed all double excitations greater than 0.199923 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.826730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.058931 28.814985 2 1.059881 28.840817 3 1.836313 49.968615 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= 1.836313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.058936 28.815111 2 1.059885 28.840940 3 1.835874 49.956681 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= 1.835874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.058936 28.815105 2 1.059885 28.840934 3 1.835894 49.957227 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.045903222368821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3327 % Double Excitation Contribution : 1.6673 % ||T1||/||T2|| : 7.6797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.699790 | | 3 6 | 1 1 | 8 | | 0.699790 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027908 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2712 % Double Excitation Contribution : 1.7288 % ||T1||/||T2|| : 7.5394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.699864 | | 3 6 | 1 1 | 8 | | 0.699864 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.028284 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0772 % Double Excitation Contribution : 99.9228 % ||T1||/||T2|| : 0.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.018499 | | 3 6 | 1 1 | 8 | | 0.018499 | | 6 3 | 1 1 | 5 | | 0.006465 | | 7 2 | 1 1 | 3 | | -0.006465 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.700651 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.700651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.005557 Printed all double excitations greater than 0.199923 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.059885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.058708 28.808905 2 1.059661 28.834840 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= 1.059661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.058708 28.808903 2 1.059661 28.834838 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -196.822136784654788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3472 % Double Excitation Contribution : 1.6528 % ||T1||/||T2|| : 7.7139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.699848 | | 3 6 | 1 1 | 8 | | 0.699848 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027724 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2877 % Double Excitation Contribution : 1.7123 % ||T1||/||T2|| : 7.5763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.699928 | | 3 6 | 1 1 | 8 | | 0.699928 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.028103 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026171 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.058708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.058707 28.808894 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -196.823090188660842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3472 % Double Excitation Contribution : 1.6528 % ||T1||/||T2|| : 7.7139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.699848 | | 3 6 | 1 1 | 8 | | 0.699848 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027724 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025712 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 2.002029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0246137436 27.8811582432 2 1.0606524355 28.8618209367 3 1.8277325485 49.7351326095 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.857183858797413 @@ 8 2 -196.821145166829695 @@ 8 3 -196.054065053898057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4923 % Double Excitation Contribution (+/-): 0.1261 % / 0.3816 % ||T1||/||T2|| : 13.9985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.702770 | | 3 6 | 1 1 | 8 | | 0.702770 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004454 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004454 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004295 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006006 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.006006 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003361 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004107 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003361 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004107 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004295 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008939 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008939 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005924 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005912 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005924 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005912 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008328 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006241 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003848 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003064 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004085 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004485 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006241 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008329 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004085 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003064 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006874 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006874 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003756 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.002894 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003756 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.002894 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007803 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004998 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004619 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005287 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004998 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007803 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005552 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004365 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004365 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010254 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005552 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007480 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005640 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006034 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005531 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007480 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005640 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006034 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005287 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004179 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004179 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003739 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009041 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005360 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004951 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005809 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002871 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004731 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003113 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005560 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006326 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005651 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004639 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004244 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003868 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003256 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003238 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003415 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003636 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003588 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003793 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004152 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004018 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003101 | | 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002860 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.003222 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.002868 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003756 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005292 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004228 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003439 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003739 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.009041 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005360 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005809 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002871 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004731 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004951 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006326 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005651 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004639 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004244 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003113 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005560 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003868 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003415 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003636 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003256 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003238 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003588 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004152 | | 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002860 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004018 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003793 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003101 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.002868 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003222 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003756 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004228 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003439 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004485 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003848 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014032 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008118 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005531 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010254 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009981 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003419 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006375 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004619 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005614 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003831 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003109 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007849 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003842 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003419 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003831 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003109 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007849 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003842 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009981 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006375 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008118 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014032 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.002850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4249 % Double Excitation Contribution (+/-): 0.1491 % / 0.4260 % ||T1||/||T2|| : 13.1490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.703661 | | 3 6 | 1 1 | 8 | | 0.703647 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004517 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004517 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004358 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006069 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006069 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003531 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004341 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003531 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004341 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004358 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.009086 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.009086 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006163 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006216 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006163 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006216 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008597 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006395 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003805 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003094 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004234 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004667 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006395 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008597 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004234 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.003094 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.007144 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.007144 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004028 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004028 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.003445 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010038 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.005924 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005483 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005839 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.003445 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005923 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.010037 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.003864 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005689 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.003864 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010829 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.005688 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007593 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.006006 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006121 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005647 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007593 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.006006 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006121 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005839 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004399 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004398 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003722 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009167 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005499 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004931 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005879 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004931 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004404 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006777 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005881 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004947 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004404 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003915 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003241 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003307 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003465 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003936 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004054 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003936 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.005870 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.005931 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006335 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004878 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.006709 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.005086 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007878 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006737 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003722 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009167 | | 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003285 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005499 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005879 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004931 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004931 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006777 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005881 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004947 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004404 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004404 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003915 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | 0.003241 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003307 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | -0.003465 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004053 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003936 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003936 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005931 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.005093 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004880 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006737 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004666 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003806 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014361 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010419 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005647 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010827 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009729 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003445 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006305 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005483 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005563 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003857 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003120 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007929 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003864 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.003445 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003857 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | 0.003120 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.007929 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.003864 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.009729 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006305 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010419 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.014360 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.003033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0345 % Double Excitation Contribution (+/-): 0.0778 % / 99.8876 % ||T1||/||T2|| : 0.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.010883 | | 3 6 | 1 1 | 8 | | 0.010910 | | 6 3 | 1 1 | 5 | | -0.007299 | | 7 2 | 1 1 | 3 | | -0.007314 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.698725 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.698885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.003716 Printed all double excitations greater than 0.199965 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= 1.827733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024542 27.879219 2 1.060582 28.859914 3 1.834906 49.930325 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= 1.834906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024548 27.879367 2 1.060588 28.860063 3 1.804228 49.095541 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= 1.804228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024527 27.878804 2 1.060566 28.859461 3 1.805555 49.131659 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= 1.805555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024528 27.878829 2 1.060567 28.859487 3 1.805498 49.130109 Converged root to diff. 0.000057 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.076299273127631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4935 % Double Excitation Contribution (+/-): 0.1258 % / 0.3807 % ||T1||/||T2|| : 14.0158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.702775 | | 3 6 | 1 1 | 8 | | 0.702777 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004448 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004448 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004293 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006002 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.006002 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003358 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004103 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003358 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004103 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004293 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008930 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008930 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005914 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005903 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005914 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005903 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008318 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006231 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003842 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003052 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004074 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004472 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006231 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008318 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004074 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003053 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006866 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006866 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003748 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.002884 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003748 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.002884 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007792 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004987 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004614 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005282 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004987 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007792 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005535 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004349 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004349 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010226 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005535 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007475 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005635 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006028 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005527 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007475 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005635 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006028 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005282 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004175 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004175 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003735 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009030 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005357 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004949 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005800 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002870 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004729 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003113 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005558 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006312 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005643 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004634 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004242 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003867 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003249 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003236 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003413 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003635 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003580 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003791 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004144 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004016 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003099 | | 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002858 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.003214 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.002852 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003750 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005289 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004225 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003438 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003735 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.009030 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005357 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005800 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002870 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004729 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004949 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006313 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005643 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004634 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004242 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003113 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005558 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003867 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003413 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003635 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003248 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003236 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003580 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004144 | | 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002858 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004016 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003791 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003099 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.002852 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003215 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003750 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004226 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003438 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004472 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003842 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014014 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008109 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005527 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010227 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009964 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003418 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006363 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004613 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005605 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003828 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003110 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007839 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003841 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003418 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003828 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003110 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007839 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003841 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009965 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006363 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008109 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014013 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.002847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4268 % Double Excitation Contribution (+/-): 0.1485 % / 0.4247 % ||T1||/||T2|| : 13.1705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.703662 | | 3 6 | 1 1 | 8 | | 0.703663 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004512 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004512 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004357 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006065 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006065 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003529 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004338 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003529 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004338 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004357 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.009078 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.009078 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006157 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006210 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006157 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006210 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008589 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006387 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003801 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003083 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004224 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004656 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006387 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008589 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004223 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.003083 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.007135 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.007135 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004021 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004020 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.003444 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010019 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.005909 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005477 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005835 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.003444 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005909 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.010019 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.003863 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005656 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.003863 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010784 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.005655 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007588 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.006002 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006116 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005644 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007588 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.006001 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006116 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005835 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004395 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004395 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003719 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009158 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005497 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004929 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005870 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004929 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004403 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006756 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005872 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004941 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004403 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003914 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003229 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003306 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003447 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003935 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004040 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003935 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.005826 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.005881 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006321 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004868 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.006665 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.005058 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007861 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006722 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003719 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009158 | | 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003281 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005497 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005870 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004929 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004929 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006755 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005872 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004941 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004403 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004403 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003914 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | 0.003229 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003306 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | -0.003447 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004039 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003935 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003935 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005881 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.005058 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004868 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006723 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004656 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003801 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014327 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010406 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005644 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010784 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009709 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003444 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006296 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005477 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005550 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003853 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003120 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007917 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003863 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.003444 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003853 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | 0.003120 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.007917 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.003863 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.009709 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006296 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010406 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.014327 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.003028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.1301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0247 % Double Excitation Contribution (+/-): 95.0761 % / 4.8992 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.010194 | | 3 6 | 1 1 | 8 | | -0.010195 | | 6 3 | 1 1 | 5 | | -0.004356 | | 7 2 | 1 1 | 3 | | 0.004349 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.967315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.003141 Printed all double excitations greater than 0.199975 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.060567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024299 27.872587 2 1.060344 28.853428 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= 1.060344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024299 27.872584 2 1.060344 28.853425 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -196.821453715084743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4984 % Double Excitation Contribution (+/-): 0.1245 % / 0.3771 % ||T1||/||T2|| : 14.0846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.702803 | | 3 6 | 1 1 | 8 | | 0.702802 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004431 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004431 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004291 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005992 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005992 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003354 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004095 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003354 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004095 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004291 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008903 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008903 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005883 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005877 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005883 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005877 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008284 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006201 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003817 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003013 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004031 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004431 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006201 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008284 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004031 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003013 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006835 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006835 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003717 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.002851 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003717 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.002851 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007737 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004939 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004602 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005272 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004938 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007737 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005454 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004284 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004285 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010087 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005454 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007463 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005625 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006018 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005522 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007464 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005625 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006018 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005272 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004170 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004170 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003731 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.008994 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005350 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004942 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005769 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002867 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004721 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003112 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005553 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006243 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005606 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004609 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004238 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003860 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003209 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003228 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003407 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003629 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003543 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003785 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004100 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004009 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003095 | | 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002853 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.003190 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003725 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005283 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004218 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003433 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003731 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.008994 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005350 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005769 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002867 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004721 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004942 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006243 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005606 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004609 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004238 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003112 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005553 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003860 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003407 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003629 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003209 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003229 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003543 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004100 | | 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002853 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004009 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003785 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003095 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003190 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003725 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004218 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003433 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004431 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003817 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002842 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013917 | | 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002842 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008065 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005522 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010087 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009892 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003411 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006315 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004602 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005566 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003810 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003113 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007794 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003835 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003411 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003810 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003113 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007794 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003835 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009892 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006315 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008065 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013917 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.002833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4334 % Double Excitation Contribution (+/-): 0.1465 % / 0.4201 % ||T1||/||T2|| : 13.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.703692 | | 3 6 | 1 1 | 8 | | 0.703692 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004493 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004493 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004353 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006052 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006052 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003523 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004327 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003523 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004327 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004353 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.009049 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.009049 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006123 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006181 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006123 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006181 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008554 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006355 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003778 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003040 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004181 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004612 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006355 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008554 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004181 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.003040 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.007104 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.007104 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003989 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003989 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.003437 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009955 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.005853 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005460 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005820 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.003437 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005853 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.009955 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.003857 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005563 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.003857 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010642 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.005563 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007573 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005987 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006102 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005634 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007573 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.005987 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006102 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005820 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004386 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004386 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003712 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009119 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005489 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004922 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005837 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004922 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004400 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006682 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005840 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004920 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004400 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003906 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003192 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003302 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003384 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003931 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003994 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003931 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.005651 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.005685 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006268 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004841 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.006503 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004917 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007812 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006676 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003712 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009119 | | 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003266 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005489 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005837 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004922 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004922 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006682 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005840 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004920 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004400 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004400 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003906 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | 0.003192 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003302 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | -0.003384 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003994 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003931 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003931 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005685 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.004917 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004841 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006676 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004612 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003778 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014224 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010357 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005634 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010642 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009639 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003437 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006254 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005460 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005515 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003839 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003123 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007873 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003857 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.003437 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003839 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | 0.003123 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.007873 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.003857 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.009639 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006254 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010357 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.014224 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.003011 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.024299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024282 27.872118 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -196.857516073881499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4984 % Double Excitation Contribution (+/-): 0.1245 % / 0.3771 % ||T1||/||T2|| : 14.0846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.702803 | | 3 6 | 1 1 | 8 | | 0.702802 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004431 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004431 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004291 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005992 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005992 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003354 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004095 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003354 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004095 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004291 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008903 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008903 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005883 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005877 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005883 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005877 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008284 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006201 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003817 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003013 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004031 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004431 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006201 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008284 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004031 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003013 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006835 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006835 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003717 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.002851 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003717 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.002851 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007737 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004939 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004602 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005272 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004938 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007737 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005454 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004284 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004285 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010087 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005454 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007463 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005625 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006018 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005522 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007464 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005625 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006018 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005272 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004170 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004170 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003731 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.008994 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005350 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004942 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005769 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002867 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004721 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003112 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005553 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006243 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005606 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004609 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004238 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003860 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003209 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003228 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003407 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003629 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003543 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003785 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004100 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004009 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003095 | | 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002853 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.003190 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003725 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005283 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004218 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003433 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003731 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.008994 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005350 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005769 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002867 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004721 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004942 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006243 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005606 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004609 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004238 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003112 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005553 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003860 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003407 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003629 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003209 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003229 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003543 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004100 | | 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002853 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004009 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003785 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003095 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003190 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003725 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004218 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003433 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004431 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003817 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002842 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013917 | | 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002842 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008065 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005522 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010087 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009892 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003411 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006315 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004602 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005566 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003810 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003113 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007794 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003835 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003411 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003810 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003113 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007794 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003835 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009892 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006315 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008065 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013917 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.002833 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.5350174189 Total MP2 energy: -197.8697844073 Total CC2 energy: -197.8706952237 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3617837 | 37.05602 | 298876.982 | 98.86 | | ^1Ag | 2 | 1.4950041 | 40.68113 | 328115.463 | 98.09 | | ^1Ag | 3 | 1.6395481 | 44.61437 | 359839.210 | 97.22 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2425646 | 33.81190 | 272711.398 | 99.71 | | ^3Ag | 2 | 1.3088595 | 35.61588 | 287261.461 | 99.61 | | ^3Ag | 3 | 1.5269027 | 41.54914 | 335116.401 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7857952 | 21.38257 | 172462.107 | 97.91 | | ^1B3u | 2 | 1.5786167 | 42.95635 | 346466.315 | 98.41 | | ^1B3u | 3 | 1.7133671 | 46.62309 | 376040.602 | 98.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7446510 | 20.26298 | 163431.999 | 99.32 | | ^3B3u | 2 | 1.5157680 | 41.24615 | 332672.619 | 99.47 | | ^3B3u | 3 | 1.6774127 | 45.64472 | 368149.535 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7857952 | 21.38257 | 172462.107 | 97.91 | | ^1B2u | 2 | 1.5786167 | 42.95635 | 346466.315 | 98.41 | | ^1B2u | 3 | 1.7133671 | 46.62309 | 376040.602 | 98.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7446510 | 20.26298 | 163431.999 | 99.32 | | ^3B2u | 2 | 1.5157680 | 41.24615 | 332672.619 | 99.47 | | ^3B2u | 3 | 1.6774127 | 45.64472 | 368149.535 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3493229 | 36.71694 | 296142.138 | 98.77 | | ^1B1g | 2 | 1.3617838 | 37.05602 | 298876.995 | 98.69 | | ^1B1g | 3 | 1.8438520 | 50.17377 | 404678.745 | 97.34 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3088595 | 35.61588 | 287261.461 | 99.61 | | ^3B1g | 2 | 1.3502774 | 36.74292 | 296351.637 | 99.56 | | ^3B1g | 3 | 1.8176683 | 49.46127 | 398932.075 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.0608598 | 28.86746 | 232831.811 | 98.72 | | ^1B1u | 2 | 1.1515346 | 31.33485 | 252732.631 | 98.53 | | ^1B1u | 3 | 1.4109421 | 38.39369 | 309665.992 | 97.62 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.9771602 | 26.58988 | 214461.866 | 99.63 | | ^3B1u | 2 | 1.0252116 | 27.89743 | 225007.940 | 99.58 | | ^3B1u | 3 | 1.3569860 | 36.92547 | 297823.992 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.0308783 | 28.05163 | 226251.629 | 98.35 | | ^1B2g | 2 | 1.3318232 | 36.24075 | 292301.393 | 98.37 | | ^1B2g | 3 | 1.5749545 | 42.85669 | 345662.549 | 96.44 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.0215795 | 27.79859 | 224210.780 | 99.51 | | ^3B2g | 2 | 1.2762015 | 34.72721 | 280093.846 | 99.49 | | ^3B2g | 3 | 1.5504785 | 42.19067 | 340290.693 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.0308783 | 28.05163 | 226251.629 | 98.35 | | ^1B3g | 2 | 1.3318232 | 36.24075 | 292301.393 | 98.37 | | ^1B3g | 3 | 1.5749545 | 42.85669 | 345662.549 | 96.44 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.0215795 | 27.79859 | 224210.780 | 99.51 | | ^3B3g | 2 | 1.2762015 | 34.72721 | 280093.846 | 99.49 | | ^3B3g | 3 | 1.5504785 | 42.19067 | 340290.693 | 98.79 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0601515 | 28.84819 | 232676.353 | 98.74 | | ^1Au | 2 | 1.0608601 | 28.86747 | 232831.873 | 98.72 | | ^1Au | 3 | 2.1432320 | 58.32031 | 470385.042 | 97.37 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0252116 | 27.89743 | 225007.931 | 99.58 | | ^3Au | 2 | 1.0619412 | 28.89689 | 233069.147 | 99.54 | | ^3Au | 3 | 2.1162886 | 57.58714 | 464471.658 | 99.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.5089114836 2 ^1Ag -196.3756911609 3 ^1Ag -196.2311471289 1 ^3Ag -196.6281306544 2 ^3Ag -196.5618356920 3 ^3Ag -196.3437925372 1 ^1B3u -197.0849000405 2 ^1B3u -196.2920785242 3 ^1B3u -196.1573281576 1 ^3B3u -197.1260442369 2 ^3B3u -196.3549272275 3 ^3B3u -196.1932825045 1 ^1B2u -197.0849000405 2 ^1B2u -196.2920785242 3 ^1B2u -196.1573281576 1 ^3B2u -197.1260442369 2 ^3B2u -196.3549272275 3 ^3B2u -196.1932825045 1 ^1B1g -196.5213723474 2 ^1B1g -196.5089114204 3 ^1B1g -196.0268431759 1 ^3B1g -196.5618356919 2 ^3B1g -196.5204178026 3 ^3B1g -196.0530269317 1 ^1B1u -196.8098354266 2 ^1B1u -196.7191606187 3 ^1B1u -196.4597531351 1 ^3B1u -196.8935350545 2 ^3B1u -196.8454836065 3 ^3B1u -196.5137092576 1 ^1B2g -196.8398169416 2 ^1B2g -196.5388720711 3 ^1B2g -196.2957407501 1 ^3B2g -196.8491157346 2 ^3B2g -196.5944937473 3 ^3B2g -196.3202167304 1 ^1B3g -196.8398169416 2 ^1B3g -196.5388720711 3 ^1B3g -196.2957407501 1 ^3B3g -196.8491157346 2 ^3B3g -196.5944937473 3 ^3B3g -196.3202167304 1 ^1Au -196.8105437433 2 ^1Au -196.8098351408 3 ^1Au -195.7274632546 1 ^3Au -196.8454836458 2 ^3Au -196.8087540448 3 ^3Au -195.7544066148 Total SCF energy: -197.5350174189 Total RSTAR energy: -197.8706952237 Total CCSD energy: -197.8783916822 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3589118 | 36.97787 | 298246.657 | 98.55 | | ^1Ag | 2 | 1.4899001 | 40.54224 | 326995.274 | 97.27 | | ^1Ag | 3 | 1.6315087 | 44.39561 | 358074.760 | 95.23 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2397016 | 33.73400 | 272083.049 | 99.68 | | ^3Ag | 2 | 1.3064661 | 35.55075 | 286736.158 | 99.57 | | ^3Ag | 3 | 1.5204786 | 41.37433 | 333706.467 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7874565 | 21.42778 | 172826.724 | 97.62 | | ^1B3u | 2 | 1.5750813 | 42.86014 | 345690.379 | 97.78 | | ^1B3u | 3 | 1.7073193 | 46.45852 | 374713.264 | 97.82 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7463055 | 20.30801 | 163795.133 | 99.31 | | ^3B3u | 2 | 1.5101465 | 41.09318 | 331438.842 | 99.30 | | ^3B3u | 3 | 1.6715496 | 45.48518 | 366862.722 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7874565 | 21.42778 | 172826.724 | 97.62 | | ^1B2u | 2 | 1.5750813 | 42.86014 | 345690.379 | 97.78 | | ^1B2u | 3 | 1.7073193 | 46.45852 | 374713.264 | 97.82 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7463055 | 20.30801 | 163795.133 | 99.31 | | ^3B2u | 2 | 1.5101465 | 41.09318 | 331438.842 | 99.30 | | ^3B2u | 3 | 1.6715496 | 45.48518 | 366862.722 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3469607 | 36.65266 | 295623.690 | 98.49 | | ^1B1g | 2 | 1.3589119 | 36.97787 | 298246.682 | 98.32 | | ^1B1g | 3 | 1.8333040 | 49.88674 | 402363.706 | 94.62 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3064644 | 35.55071 | 286735.799 | 99.57 | | ^3B1g | 2 | 1.3466968 | 36.64548 | 295565.781 | 99.48 | | ^3B1g | 3 | 1.8116501 | 49.29751 | 397611.231 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.0586497 | 28.80732 | 232346.749 | 98.38 | | ^1B1u | 2 | 1.1497282 | 31.28570 | 252336.166 | 98.21 | | ^1B1u | 3 | 1.4131712 | 38.45435 | 310155.230 | 97.33 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.9744795 | 26.51694 | 213873.529 | 99.59 | | ^3B1u | 2 | 1.0232242 | 27.84335 | 224571.749 | 99.53 | | ^3B1u | 3 | 1.3575279 | 36.94021 | 297942.926 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.0256879 | 27.91039 | 225112.476 | 97.73 | | ^1B2g | 2 | 1.3287928 | 36.15829 | 291636.306 | 97.88 | | ^1B2g | 3 | 1.5725678 | 42.79175 | 345138.736 | 94.79 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.0175885 | 27.68999 | 223334.866 | 99.41 | | ^3B2g | 2 | 1.2731313 | 34.64366 | 279420.016 | 99.37 | | ^3B2g | 3 | 1.5488355 | 42.14596 | 339930.090 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.0256879 | 27.91039 | 225112.476 | 97.73 | | ^1B3g | 2 | 1.3287928 | 36.15829 | 291636.306 | 97.88 | | ^1B3g | 3 | 1.5725678 | 42.79175 | 345138.736 | 94.79 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.0175885 | 27.68999 | 223334.866 | 99.41 | | ^3B3g | 2 | 1.2731313 | 34.64366 | 279420.016 | 99.37 | | ^3B3g | 3 | 1.5488355 | 42.14596 | 339930.090 | 98.47 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0576780 | 28.78088 | 232133.493 | 98.43 | | ^1Au | 2 | 1.0586497 | 28.80732 | 232346.749 | 98.38 | | ^1Au | 3 | 2.0249186 | 55.10084 | 444418.266 | 0.17 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0232247 | 27.84336 | 224571.860 | 99.53 | | ^3Au | 2 | 1.0592116 | 28.82261 | 232470.063 | 99.47 | | ^3Au | 3 | 2.0020290 | 54.47798 | 439394.563 | 0.15 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.5194799113 2 ^1Ag -196.3884915751 3 ^1Ag -196.2468830133 1 ^3Ag -196.6386900835 2 ^3Ag -196.5719256055 3 ^3Ag -196.3579131265 1 ^1B3u -197.0909351786 2 ^1B3u -196.3033104061 3 ^1B3u -196.1710724123 1 ^3B3u -197.1320861376 2 ^3B3u -196.3682451867 3 ^3B3u -196.2068421153 1 ^1B2u -197.0909351786 2 ^1B2u -196.3033104061 3 ^1B2u -196.1710724123 1 ^3B2u -197.1320861376 2 ^3B2u -196.3682451867 3 ^3B2u -196.2068421153 1 ^1B1g -196.5314310308 2 ^1B1g -196.5194797985 3 ^1B1g -196.0450877275 1 ^3B1g -196.5719272405 2 ^3B1g -196.5316948824 3 ^3B1g -196.0667415977 1 ^1B1u -196.8197419904 2 ^1B1u -196.7286635038 3 ^1B1u -196.4652204592 1 ^3B1u -196.9039121730 2 ^3B1u -196.8551674940 3 ^3B1u -196.5208638135 1 ^1B2g -196.8527037627 2 ^1B2g -196.5495988863 3 ^1B2g -196.3058238769 1 ^3B2g -196.8608031493 2 ^3B2g -196.6052604011 3 ^3B2g -196.3295562171 1 ^1B3g -196.8527037627 2 ^1B3g -196.5495988863 3 ^1B3g -196.3058238769 1 ^3B3g -196.8608031493 2 ^3B3g -196.6052604011 3 ^3B3g -196.3295562171 1 ^1Au -196.8207136547 2 ^1Au -196.8197419901 3 ^1Au -195.8534730498 1 ^3Au -196.8551669910 2 ^3Au -196.8191801293 3 ^3Au -195.8763627271 Total SCF energy: -197.5350174189 Total RSTAR energy: -197.8783916822 Total CC3 energy: -197.8817976024 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3596900 | 36.99905 | 298417.463 | 98.45 | | ^1Ag | 2 | 1.4893229 | 40.52654 | 326868.589 | 96.39 | | ^1Ag | 3 | 1.6251991 | 44.22392 | 356689.967 | 87.84 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2410540 | 33.77080 | 272379.868 | 99.67 | | ^3Ag | 2 | 1.3072835 | 35.57299 | 286915.554 | 99.54 | | ^3Ag | 3 | 1.5250572 | 41.49892 | 334711.365 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7925202 | 21.56557 | 173938.069 | 97.36 | | ^1B3u | 2 | 1.5737112 | 42.82286 | 345389.687 | 97.49 | | ^1B3u | 3 | 1.7085098 | 46.49092 | 374974.565 | 97.64 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7515949 | 20.45194 | 164956.012 | 99.24 | | ^3B3u | 2 | 1.5084773 | 41.04776 | 331072.500 | 99.23 | | ^3B3u | 3 | 1.6728441 | 45.52040 | 367146.839 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7925202 | 21.56557 | 173938.069 | 97.36 | | ^1B2u | 2 | 1.5737112 | 42.82286 | 345389.687 | 97.49 | | ^1B2u | 3 | 1.7085098 | 46.49092 | 374974.565 | 97.64 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7515949 | 20.45194 | 164956.012 | 99.24 | | ^3B2u | 2 | 1.5084773 | 41.04776 | 331072.500 | 99.23 | | ^3B2u | 3 | 1.6728441 | 45.52040 | 367146.839 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3477794 | 36.67494 | 295803.389 | 98.41 | | ^1B1g | 2 | 1.3596902 | 36.99905 | 298417.503 | 98.20 | | ^1B1g | 3 | 1.6820306 | 45.77038 | 369163.035 | 0.06 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3072720 | 35.57268 | 286913.033 | 99.54 | | ^3B1g | 2 | 1.3476971 | 36.67270 | 295785.328 | 99.44 | | ^3B1g | 3 | 1.6314484 | 44.39397 | 358061.526 | 0.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.0596626 | 28.83489 | 232569.065 | 98.29 | | ^1B1u | 2 | 1.1498700 | 31.28955 | 252367.295 | 98.10 | | ^1B1u | 3 | 1.4195090 | 38.62680 | 311546.211 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.9758743 | 26.55489 | 214179.640 | 99.57 | | ^3B1u | 2 | 1.0242907 | 27.87237 | 224805.827 | 99.50 | | ^3B1u | 3 | 1.3634697 | 37.10190 | 299247.017 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.0284353 | 27.98515 | 225715.452 | 97.52 | | ^1B2g | 2 | 1.3304604 | 36.20367 | 292002.313 | 97.70 | | ^1B2g | 3 | 1.5771894 | 42.91751 | 346153.060 | 92.66 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.0206473 | 27.77322 | 224006.180 | 99.36 | | ^3B2g | 2 | 1.2749186 | 34.69230 | 279812.279 | 99.31 | | ^3B2g | 3 | 1.5539400 | 42.28486 | 341050.414 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.0284353 | 27.98515 | 225715.452 | 97.52 | | ^1B3g | 2 | 1.3304604 | 36.20367 | 292002.313 | 97.70 | | ^1B3g | 3 | 1.5771894 | 42.91751 | 346153.060 | 92.66 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.0206473 | 27.77322 | 224006.180 | 99.36 | | ^3B3g | 2 | 1.2749186 | 34.69230 | 279812.279 | 99.31 | | ^3B3g | 3 | 1.5539400 | 42.28486 | 341050.414 | 97.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0587074 | 28.80889 | 232359.417 | 98.35 | | ^1Au | 2 | 1.0596608 | 28.83484 | 232568.665 | 98.29 | | ^1Au | 3 | 1.8358944 | 49.95723 | 402932.239 | 0.08 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0242815 | 27.87212 | 224803.809 | 99.50 | | ^3Au | 2 | 1.0603439 | 28.85342 | 232718.582 | 99.43 | | ^3Au | 3 | 1.8054983 | 49.13011 | 396261.077 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.5221075816 2 ^1Ag -196.3924747138 3 ^1Ag -196.2565985169 1 ^3Ag -196.6407435970 2 ^3Ag -196.5745141359 3 ^3Ag -196.3567403945 1 ^1B3u -197.0892774375 2 ^1B3u -196.3080863807 3 ^1B3u -196.1732877576 1 ^3B3u -197.1302027039 2 ^3B3u -196.3733202863 3 ^3B3u -196.2089535037 1 ^1B2u -197.0892774375 2 ^1B2u -196.3080863807 3 ^1B2u -196.1732877576 1 ^3B2u -197.1302027039 2 ^3B2u -196.3733202863 3 ^3B2u -196.2089535037 1 ^1B1g -196.5340181796 2 ^1B1g -196.5221074001 3 ^1B1g -196.1997670358 1 ^3B1g -196.5745256257 2 ^3B1g -196.5341004708 3 ^3B1g -196.2503492355 1 ^1B1u -196.8221349629 2 ^1B1u -196.7319275897 3 ^1B1u -196.4622886042 1 ^3B1u -196.9059233491 2 ^3B1u -196.8575068792 3 ^3B1u -196.5183278587 1 ^1B2g -196.8533623214 2 ^1B2g -196.5513371597 3 ^1B2g -196.3046081979 1 ^3B2g -196.8611503380 2 ^3B2g -196.6068790385 3 ^3B2g -196.3278575653 1 ^1B3g -196.8533623214 2 ^1B3g -196.5513371597 3 ^1B3g -196.3046081979 1 ^3B3g -196.8611503380 2 ^3B3g -196.6068790385 3 ^3B3g -196.3278575653 1 ^1Au -196.8230901887 2 ^1Au -196.8221367847 3 ^1Au -196.0459032224 1 ^3Au -196.8575160739 2 ^3Au -196.8214537151 3 ^3Au -196.0762992731 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1101.609 202.159 Date and time (Linux) : Wed Oct 9 10:02:49 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 22 seconds Total wall time used in DALTON: 3 minutes 22 seconds Date and time (Linux) : Wed Oct 9 10:02:49 2019 Host name : nazare020.cluster