************************************************************************ *************** 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 08:25:48 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 ---------------------------- 7 : 0.00000000 0.00000000 0.60000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.823307 0.000000 1.000000 0.000000 IC 2.823307 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179002.48 MHz ( 5.970880 cm-1) @ Nuclear repulsion energy : 40.833333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N 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: 0.05 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 -16.032202 -1.436951 -0.278945 Huckel EHT eigenvalues for symmetry : 2 -0.759266 Huckel EHT eigenvalues for symmetry : 3 -0.759266 Huckel EHT eigenvalues for symmetry : 5 -15.709342 -0.763973 -0.056188 Huckel EHT eigenvalues for symmetry : 6 -0.258134 Huckel EHT eigenvalues for symmetry : 7 -0.258134 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:25:48 2019 Host name : nazare078.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 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 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -105.784654699 4.60D+00 -1.06D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.944872 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.679292164 1.05D+00 -8.95D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.901272 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -106.724327492 2.02D-01 -4.50D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.913656 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -106.727778279 3.13D-02 -3.45D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914341 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -106.727879870 2.95D-03 -1.02D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914355 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -106.727880786 2.95D-04 -9.16D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914358 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -106.727880794 1.98D-05 -7.92D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914358 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -106.727880794 8.36D-07 -2.45D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 8 iterations ! @ Converged SCF energy, gradient: -106.727880794364 8.36D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.79464483 -1.63597773 -0.64339635 0.71225170 0.87477178 1.68323027 2.97240124 3.86359134 2 B3u -0.94775727 0.67181824 2.56806051 3 B2u -0.94775727 0.67181824 2.56806051 4 B1g 1.68323027 5 B1u -15.61441956 -0.59464512 0.62212140 1.63907056 2.50841294 2.70784032 4.83422416 8.96030953 6 B2g 0.46394721 1.29180887 3.99050374 7 B3g 0.46394721 1.29180887 3.99050374 8 Au 2.70784032 E(LUMO) : 0.46394721 au (symmetry 6) - E(HOMO) : -0.59464512 au (symmetry 5) ------------------------------------------ gap : 1.05859233 au NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS Largest off-diagonal Fock matrix element is 9.91D-04 --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -106.727880794364 @ Nuclear repulsion: 40.833333333333 @ Electronic energy: -147.561214127697 @ Final gradient norm: 0.000000836459 Date and time (Linux) : Wed Oct 9 08:25:48 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.6931 -0.1635 0.1097 0.0771 -0.2448 -0.0000 0.7199 2 N :s -0.0113 0.4915 0.3602 0.2845 -1.1549 -0.0000 1.5596 3 N :s 0.0106 -0.1636 0.1477 0.1295 1.7384 0.0000 -1.4311 4 N :pz -0.0219 -0.5113 0.7978 -0.5186 -0.2705 -0.0000 0.3701 5 N :pz 0.0080 0.2180 -0.1637 1.7712 -0.1703 -0.0000 0.9181 6 N :dxx -0.0026 -0.0023 0.0042 -0.0001 -0.1195 -0.2835 0.3825 7 N :dyy -0.0026 -0.0023 0.0042 -0.0001 -0.1195 0.2835 0.3825 8 N :dzz 0.0061 0.0551 -0.0629 -0.0489 -0.2738 -0.0000 -0.5649 Orbital 8 1 N :s 0.9743 2 N :s 4.3227 3 N :s -1.8134 4 N :pz 0.8220 5 N :pz -0.0731 6 N :dxx -0.3949 7 N :dyy -0.3949 8 N :dzz -1.1321 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.7174 0.6766 0.6591 2 N :px -0.2227 -0.9248 -0.4431 3 N :dxz -0.0522 -0.0580 0.7690 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.7174 0.6766 0.6591 2 N :py -0.2227 -0.9248 -0.4431 3 N :dyz -0.0522 -0.0580 0.7690 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.5670 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7207 -0.0127 -0.0340 0.5182 0.0084 0.0000 0.1487 2 N :s 0.0315 0.5253 0.2367 1.9702 -0.3565 0.0000 -1.1441 3 N :s 0.0058 -0.1793 18.8145 -25.8762 12.2491 -0.0000 -17.5343 4 N :pz -0.0151 0.3948 0.1446 0.9837 0.2376 -0.0000 0.3603 5 N :pz 0.0011 0.0806 -6.0875 6.1656 -3.5501 0.0000 4.3867 6 N :dxx -0.0023 0.0061 -0.0386 0.1259 -0.3585 -0.5302 0.8757 7 N :dyy -0.0023 0.0061 -0.0386 0.1259 -0.3585 0.5302 0.8757 8 N :dzz 0.0001 0.0018 0.0169 0.0984 0.3500 0.0000 0.6070 Orbital 8 1 N :s -2.8888 2 N :s -9.6263 3 N :s 5.7527 4 N :pz 4.1939 5 N :pz -1.8990 6 N :dxx 0.4067 7 N :dyy 0.4067 8 N :dzz -0.4285 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.4431 -0.9396 -2.4955 2 N :px 1.3630 1.9814 0.3344 3 N :dxz -0.0162 -0.3756 1.5627 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.4431 -0.9396 -2.4955 2 N :py 1.3630 1.9814 0.3344 3 N :dyz -0.0162 -0.3756 1.5627 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 1.0604 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 08:25:48 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -106.9446979852487232 Iter. 1: Coupled cluster CC2 energy : -106.9446826743888863 Iter. 2: Coupled cluster CC2 energy : -106.9453180505781944 Iter. 3: Coupled cluster CC2 energy : -106.9453510158719212 Iter. 4: Coupled cluster CC2 energy : -106.9453467040534775 Iter. 5: Coupled cluster CC2 energy : -106.9453469132733687 Iter. 6: Coupled cluster CC2 energy : -106.9453469900930287 Iter. 7: Coupled cluster CC2 energy : -106.9453469895028945 CC2 energy converged to within 0.10D-07 is -106.945346989503 Final 2-norm of the CC vector function: 6.01109383D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7278807944 Total MP2 energy: -106.9446979852 Total CC2 energy: -106.9453469895 +--------------------------------------------+ ! 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: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8758057017 23.8318854415 2 0.9700956023 26.3976441553 3 1.0939232370 29.7671654979 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.069541287828585 @@ 1 2 -105.975251387176655 @@ 1 3 -105.851423752515018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5567 % Double Excitation Contribution : 2.4433 % ||T1||/||T2|| : 6.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.957967 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.045650 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.031283 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.050311 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.045245 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.037062 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.045245 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.037062 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.037218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8837 % Double Excitation Contribution : 3.1163 % ||T1||/||T2|| : 5.5758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.946707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.042743 | | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.035563 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.041394 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.043689 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.054709 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.041067 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.054709 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.041067 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.046557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1874 % Double Excitation Contribution : 2.8126 % ||T1||/||T2|| : 5.8783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.966538 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.039410 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.039410 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.047679 | | 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.038792 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.047679 | | 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.038792 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.043175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033542 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7689595197 20.9244529312 2 0.9485455001 25.8112360432 3 1.0115688014 27.5261873091 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.176387469848606 @@ 1 2 -105.996801489428464 @@ 1 3 -105.933778188126325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6188 % Double Excitation Contribution (+/-): 0.1122 % / 0.2690 % ||T1||/||T2|| : 16.1656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.462751 | | 5 5 | 1 2 | 26 | | 0.861068 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.013592 | | 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.012362 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.013569 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.013569 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.014772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.012348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7711 % Double Excitation Contribution (+/-): 0.3751 % / 0.8538 % ||T1||/||T2|| : 8.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.879577 | | 5 5 | 1 2 | 26 | | 0.459544 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.031754 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.023691 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.023691 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.027972 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.027972 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.023725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1327 % Double Excitation Contribution (+/-): 0.2838 % / 0.5835 % ||T1||/||T2|| : 10.6913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.947389 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.019076 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.022790 | | 1 6 5 2 | 2 2 2 1 | 31 20 | (-) 1368 | 0.019098 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.022790 | | 1 7 5 3 | 2 2 2 1 | 31 23 | (-) 1371 | 0.019098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018626 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6930564258 18.8590246815 2 0.8842612034 24.0619713476 3 1.2613876508 34.3241040028 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.252290563707163 @@ 2 2 -106.061085786107313 @@ 2 3 -105.683959338733445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5258 % Double Excitation Contribution : 2.4742 % ||T1||/||T2|| : 6.2783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.979876 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.064410 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.040199 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.049180 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039073 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.046497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.031459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5327 % Double Excitation Contribution : 2.4673 % ||T1||/||T2|| : 6.2873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.982360 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.057073 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.043933 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.046123 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.037204 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.046720 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.037422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197517 Printed all double excitations greater than 0.031415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3641 % Double Excitation Contribution : 2.6359 % ||T1||/||T2|| : 6.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.054085 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.045402 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.065372 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.058173 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.034207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032471 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5888850950 16.0243785745 2 0.8566181190 23.3097647581 3 1.2451287012 33.8816754780 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.356461894542491 @@ 2 2 -106.088728870473872 @@ 2 3 -105.700218288345582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4497 % Double Excitation Contribution (+/-): 0.1380 % / 0.4124 % ||T1||/||T2|| : 13.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.981062 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017502 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.014931 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.022116 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018269 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.019642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2785 % Double Excitation Contribution (+/-): 0.1972 % / 0.5242 % ||T1||/||T2|| : 11.7305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.988545 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021451 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.023392 | | 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.018249 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.023364 | | 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.018484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2576 % Double Excitation Contribution (+/-): 0.1731 % / 0.5693 % ||T1||/||T2|| : 11.5625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.985469 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.025291 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | 0.019867 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.022553 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.025195 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.029014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017233 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6930564258 18.8590246815 2 0.8842612034 24.0619713476 3 1.2613876508 34.3241040028 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.252290563707163 @@ 3 2 -106.061085786107313 @@ 3 3 -105.683959338733445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5258 % Double Excitation Contribution : 2.4742 % ||T1||/||T2|| : 6.2783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.979876 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.049180 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039073 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.064410 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.040199 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.046497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.031459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5327 % Double Excitation Contribution : 2.4673 % ||T1||/||T2|| : 6.2873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.982360 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.057073 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.043933 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.046720 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.037422 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.046123 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.037204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197517 Printed all double excitations greater than 0.031415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3641 % Double Excitation Contribution : 2.6359 % ||T1||/||T2|| : 6.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.054085 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.065372 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.058173 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.045402 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.034207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032471 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5888850950 16.0243785745 2 0.8566181190 23.3097647581 3 1.2451287012 33.8816754780 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.356461894542491 @@ 3 2 -106.088728870473872 @@ 3 3 -105.700218288345567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4497 % Double Excitation Contribution (+/-): 0.1380 % / 0.4124 % ||T1||/||T2|| : 13.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.981062 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.022116 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018269 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017502 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.019642 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.014931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2785 % Double Excitation Contribution (+/-): 0.1972 % / 0.5242 % ||T1||/||T2|| : 11.7305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.988545 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021451 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.023364 | | 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.018484 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.023392 | | 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.018249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2576 % Double Excitation Contribution (+/-): 0.1731 % / 0.5693 % ||T1||/||T2|| : 11.5625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.985469 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.025291 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.025195 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.029014 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.022553 | | 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | -0.019867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017233 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.295 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1718691733 31.8881823182 2 1.1779007650 32.0523102776 3 1.7743808869 48.2833600493 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.773477816214665 @@ 4 2 -105.767446224503118 @@ 4 3 -105.170966102563852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0280 % Double Excitation Contribution : 1.9720 % ||T1||/||T2|| : 7.0504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700082 | | 3 2 | 1 1 | 4 | | 0.700082 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.035574 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.032572 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.032572 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.035574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198018 Printed all double excitations greater than 0.028086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1130 % Double Excitation Contribution : 1.8870 % ||T1||/||T2|| : 7.2108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700400 | | 3 2 | 1 1 | 4 | | -0.700400 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.030698 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.030698 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.030698 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.030698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198104 Printed all double excitations greater than 0.027473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3255 % Double Excitation Contribution : 2.6745 % ||T1||/||T2|| : 6.0324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.983343 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.081289 | | 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.043457 | | 6 1 3 5 | 2 4 1 2 | 8 33 | 1363 | -0.035388 | | 6 1 3 5 | 2 5 1 2 | 8 34 | 1374 | -0.040532 | | 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.043457 | | 4 1 5 5 | 1 4 2 2 | 11 33 | 1366 | -0.035388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.032708 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1516111883 31.3369345057 2 1.1795211518 32.0964032454 3 1.7579172361 47.8353613200 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.793735801187509 @@ 4 2 -105.765825837701385 @@ 4 3 -105.187429753431857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4479 % Double Excitation Contribution (+/-): 0.1354 % / 0.4167 % ||T1||/||T2|| : 13.4212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.705057 | | 3 2 | 1 1 | 4 | | 0.705057 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004017 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.003793 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004095 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004017 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.003793 | | 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003606 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003606 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004095 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.003297 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008355 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005982 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010094 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.005785 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.003437 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006358 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.009307 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.003444 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006070 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.008988 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.004127 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005982 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010094 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.003437 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.003297 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.005785 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008355 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004382 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006238 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004382 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008748 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006238 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.003832 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.009063 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.009727 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006358 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.009307 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.008988 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.003444 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006070 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.004127 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.003832 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.009063 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.009727 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | -0.003865 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005418 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004391 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.005741 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004840 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.014274 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003310 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.012775 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009349 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.012958 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.005676 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.007721 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.011079 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.012796 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.003220 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003677 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.008371 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005312 | | 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.003968 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004391 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.005741 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004840 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.011079 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.012796 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.008371 | | 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.003968 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005312 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.003865 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005418 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.012775 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.014274 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003310 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.009349 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.012958 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.005676 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.007721 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003220 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003677 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.003181 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008139 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.004219 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.003181 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.003149 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.008139 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.004219 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.003149 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003791 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003791 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.003835 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.004552 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.003939 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.005535 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.005757 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.004955 | | 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.003071 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.004176 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.003835 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.004176 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.005535 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.005757 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.004955 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.004552 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.003939 | | 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | 0.003071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.002972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.0964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3918 % Double Excitation Contribution (+/-): 0.1378 % / 0.4704 % ||T1||/||T2|| : 12.7836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.704949 | | 3 2 | 1 1 | 4 | | -0.704949 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.016979 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.016979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4200 % Double Excitation Contribution (+/-): 0.1503 % / 0.4297 % ||T1||/||T2|| : 13.0928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.993120 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | -0.021308 | | 6 1 3 5 | 2 4 1 2 | 8 33 | (-) 1363 | 0.017445 | | 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | 0.020113 | | 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | -0.021308 | | 4 1 5 5 | 1 4 2 2 | 11 33 | (-) 1366 | 0.017445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015231 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8605131317 23.4157534436 2 0.9503470351 25.8602583053 3 0.9553187089 25.9955444317 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.084833857834099 @@ 5 2 -105.994999954387737 @@ 5 3 -105.990028280572730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3683 % Double Excitation Contribution : 2.6317 % ||T1||/||T2|| : 6.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.410623 | | 5 1 | 1 3 | 13 | | 0.884422 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.062554 | | 5 1 1 1 | 2 2 3 3 | 14 12 | 388 | 0.032560 | | 5 1 1 1 | 4 2 3 3 | 16 12 | 390 | 0.032560 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.073367 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.035242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197351 Printed all double excitations greater than 0.032445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6859 % Double Excitation Contribution : 3.3141 % ||T1||/||T2|| : 5.4013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.897925 | | 5 1 | 1 3 | 13 | | 0.382678 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.057774 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.041261 | | 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.040293 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.057774 | | 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.040293 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.065077 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.047046 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.041261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9463 % Double Excitation Contribution : 2.0537 % ||T1||/||T2|| : 6.9060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.691758 | | 7 3 | 1 1 | 22 | | -0.691754 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.036724 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.036724 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.034207 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.034207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028661 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7792941650 21.2056729376 2 0.8836501813 24.0453445908 3 0.9186558387 24.9978969845 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.166052824458262 @@ 5 2 -106.061696808194569 @@ 5 3 -106.026691150770091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6205 % Double Excitation Contribution (+/-): 0.0999 % / 0.2796 % ||T1||/||T2|| : 16.2013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.569063 | | 1 5 | 2 2 | 31 | | -0.201472 | | 5 1 | 1 3 | 13 | | 0.779052 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.012648 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.013222 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.013222 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.014267 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.014267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199620 Printed all double excitations greater than 0.012321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5010 % Double Excitation Contribution (+/-): 0.1587 % / 0.3403 % ||T1||/||T2|| : 14.1210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.679896 | | 7 3 | 1 1 | 22 | | 0.679889 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.005161 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (+) 565 | -0.003063 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.004058 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.005137 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.004280 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.009315 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.013303 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.004658 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003779 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004840 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013054 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010767 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.011688 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.005781 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003870 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004360 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003909 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.004697 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003781 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006116 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003505 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003573 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.003370 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003304 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.005161 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (+) 658 | -0.003063 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.004058 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005137 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.004280 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.009314 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.013303 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.004657 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.004697 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003781 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006116 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004581 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.003370 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003778 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.004840 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.011272 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.010766 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004220 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003304 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003505 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003573 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.005887 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013053 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.011689 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.005781 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003870 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.004360 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003909 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004264 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004264 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009907 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009907 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005810 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005096 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003464 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003458 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004565 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003788 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004727 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003768 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005095 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005095 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.002984 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | 0.003699 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003033 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004070 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004467 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.008245 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.005108 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004545 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.003291 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003704 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.006798 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003032 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.006798 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003031 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003196 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006623 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003724 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009906 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009906 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005810 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005096 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003464 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003458 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005095 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004565 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003788 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004727 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003768 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005095 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.002984 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | 0.003699 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003033 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.008246 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.005108 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003704 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004069 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004467 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.006798 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003032 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.004545 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.003291 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006623 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.006797 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003032 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003196 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003724 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.005137 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.005137 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.011272 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004580 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004220 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.002826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4891 % Double Excitation Contribution (+/-): 0.1415 % / 0.3694 % ||T1||/||T2|| : 13.9552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.690019 | | 7 3 | 1 1 | 22 | | -0.690021 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004847 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (+) 565 | -0.003083 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.004437 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.005353 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.004331 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.010077 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.013237 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.003772 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | 0.004057 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.004050 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004947 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013508 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.013695 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.007301 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.011114 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.005779 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004417 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005806 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004215 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.004224 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004877 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.003493 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.004982 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003919 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003639 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.005388 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004828 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.002931 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004846 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (+) 658 | 0.003083 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.004436 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.005353 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.004331 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.010078 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.013237 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | 0.003773 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | -0.004057 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.004223 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004876 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.003492 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.004982 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004172 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.005387 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.002931 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.004050 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.004947 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.009931 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.013696 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003755 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004828 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003918 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003639 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.007301 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013509 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.011113 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.005778 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004416 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005805 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004215 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003152 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.003153 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003972 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003972 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010019 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.007565 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006001 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005429 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003555 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003439 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004686 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003875 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004714 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003889 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004710 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003018 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003049 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003224 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004105 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004101 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004602 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.009660 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.004547 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003595 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.002990 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003721 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003034 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.006461 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003301 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003215 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003582 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.007565 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.010019 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006001 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.005428 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003555 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003439 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004686 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.003876 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004714 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.003889 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.004710 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.003018 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.003049 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003224 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004105 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003215 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.009659 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.004547 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003722 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004101 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004602 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003595 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002990 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003034 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.006460 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003301 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003582 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004681 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.005498 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004142 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004681 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.005498 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009930 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004172 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003755 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.002859 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6733463224 18.3226854841 2 0.8550500857 23.2670964004 3 1.1978164234 32.5942429102 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.272000667144525 @@ 6 2 -106.090296903815599 @@ 6 3 -105.747530566101872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3962 % Double Excitation Contribution : 2.6038 % ||T1||/||T2|| : 6.1160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.974080 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.039388 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.062401 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.047234 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.038004 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.045481 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.032349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7770 % Double Excitation Contribution : 2.2230 % ||T1||/||T2|| : 6.6320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.984904 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.036704 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.046413 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.046466 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.037151 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058569 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.038735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9486 % Double Excitation Contribution : 3.0514 % ||T1||/||T2|| : 5.6367 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 | 10 | | 0.980726 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.066486 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.055516 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.049379 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.074142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034936 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6112344974 16.6325367515 2 0.8424850115 22.9251833390 3 1.1826028151 32.1802595698 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.334112492087726 @@ 6 2 -106.102861978004441 @@ 6 3 -105.762744174389283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3587 % Double Excitation Contribution (+/-): 0.1745 % / 0.4667 % ||T1||/||T2|| : 12.4477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.977040 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.017760 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.022610 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.018495 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3793 % Double Excitation Contribution (+/-): 0.1588 % / 0.4620 % ||T1||/||T2|| : 12.6530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.989093 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.018142 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.022931 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.022937 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.018304 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.019558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0626 % Double Excitation Contribution (+/-): 0.2634 % / 0.6740 % ||T1||/||T2|| : 10.2799 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 | 10 | | 0.986106 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.024973 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.033069 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.028810 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.024526 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.027482 | | 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | -0.023295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019364 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6733463224 18.3226854841 2 0.8550500857 23.2670964004 3 1.1978164234 32.5942429102 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.272000667144525 @@ 7 2 -106.090296903815599 @@ 7 3 -105.747530566101872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3962 % Double Excitation Contribution : 2.6038 % ||T1||/||T2|| : 6.1160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.974080 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.038004 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.062401 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.047234 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.039388 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.045481 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.032349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7770 % Double Excitation Contribution : 2.2230 % ||T1||/||T2|| : 6.6320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.984904 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.037151 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.046413 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.046466 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.036704 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058569 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.038735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9486 % Double Excitation Contribution : 3.0514 % ||T1||/||T2|| : 5.6367 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 | 11 | | 0.980726 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.066486 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.049379 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.055516 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.074142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034936 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6112344974 16.6325367515 2 0.8424850115 22.9251833390 3 1.1826028151 32.1802595698 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.334112492087726 @@ 7 2 -106.102861978004441 @@ 7 3 -105.762744174389312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3587 % Double Excitation Contribution (+/-): 0.1745 % / 0.4667 % ||T1||/||T2|| : 12.4477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.977040 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.018495 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.022610 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017760 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3793 % Double Excitation Contribution (+/-): 0.1588 % / 0.4620 % ||T1||/||T2|| : 12.6530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.989093 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.018304 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.022931 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.022937 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.018142 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.019558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0626 % Double Excitation Contribution (+/-): 0.2634 % / 0.6740 % ||T1||/||T2|| : 10.2799 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 | 11 | | 0.986106 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.024973 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.033069 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | 0.023295 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.024526 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.028810 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.027482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019364 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.441 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9511733538 25.8827435814 2 0.9553188934 25.9955494519 3 1.6890706846 45.9619513553 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.994173635670535 @@ 8 2 -105.990028096082483 @@ 8 3 -105.256276304944649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2678 % Double Excitation Contribution : 1.7322 % ||T1||/||T2|| : 7.5319 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 | 7 | | 0.690744 | | 7 2 | 1 1 | 4 | | -0.690743 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.027513 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.031235 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.031235 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.027513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9463 % Double Excitation Contribution : 2.0537 % ||T1||/||T2|| : 6.9059 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 | 7 | | 0.691755 | | 7 2 | 1 1 | 4 | | 0.691758 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.034210 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.034213 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.031703 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.031702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9243 % Double Excitation Contribution : 3.0757 % ||T1||/||T2|| : 5.6137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.687130 | | 7 2 | 2 1 | 5 | | -0.687118 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.036822 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.042095 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.036821 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.042096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035075 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.441 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9186556527 24.9978919218 2 0.9500907602 25.8532847112 3 1.6514247754 44.9375540586 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.026691336821941 @@ 8 2 -105.995256229264626 @@ 8 3 -105.293922214055456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4891 % Double Excitation Contribution (+/-): 0.1415 % / 0.3694 % ||T1||/||T2|| : 13.9551 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 | 7 | | 0.690020 | | 7 2 | 1 1 | 4 | | 0.690020 | +-----------------------------------------------------------------------------+ | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014564 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3381 % Double Excitation Contribution (+/-): 0.1725 % / 0.4894 % ||T1||/||T2|| : 12.2508 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 | 7 | | 0.694237 | | 7 2 | 1 1 | 4 | | -0.694237 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.016965 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.016965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0987 % Double Excitation Contribution (+/-): 0.2045 % / 0.6968 % ||T1||/||T2|| : 10.4856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.225213 | | 6 3 | 2 1 | 8 | | 0.671021 | | 7 2 | 2 1 | 5 | | 0.671021 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.020212 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.020212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018988 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -106.9453469895028945 Iter. 1: Coupled cluster CCSD energy : -106.9566546473682820 Iter. 2: Coupled cluster CCSD energy : -106.9598410365928487 Iter. 3: Coupled cluster CCSD energy : -106.9598502500753057 Iter. 4: Coupled cluster CCSD energy : -106.9598646260776178 Iter. 5: Coupled cluster CCSD energy : -106.9598649221498761 Iter. 6: Coupled cluster CCSD energy : -106.9598651005604637 Iter. 7: Coupled cluster CCSD energy : -106.9598651801566547 Iter. 8: Coupled cluster CCSD energy : -106.9598651651012204 Iter. 9: Coupled cluster CCSD energy : -106.9598651639055618 CCSD energy converged to within 0.10D-07 is -106.959865163906 Final 2-norm of the CC vector function: 7.38250228D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7278807944 Total RSTAR energy: -106.9453469895 Total CCSD energy: -106.9598651639 +--------------------------------------------+ ! 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: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8703206615 23.6826299049 2 0.9653605809 26.2687976686 3 1.0845424228 29.5119005579 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.089544502443431 @@ 1 2 -105.994504582983552 @@ 1 3 -105.875322741140636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2933 % Double Excitation Contribution : 3.7067 % ||T1||/||T2|| : 5.0969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.945257 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.064769 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.043057 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.062599 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.048089 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039845 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.048089 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039845 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.045354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7254 % Double Excitation Contribution : 4.2746 % ||T1||/||T2|| : 4.7322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.934834 | | 5 5 | 1 2 | 26 | | 0.208436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.059370 | | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.046371 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.048174 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.054291 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.061643 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.045211 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.061643 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.045211 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.051691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7497 % Double Excitation Contribution : 4.2503 % ||T1||/||T2|| : 4.7464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.957566 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.056860 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.056860 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.055849 | | 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.043557 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.055849 | | 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.043557 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.051262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195704 Printed all double excitations greater than 0.041232 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7673592686 20.8809078863 2 0.9463706095 25.7520542607 3 1.0053150831 27.3560149785 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.192505895255962 @@ 1 2 -106.013494554382845 @@ 1 3 -105.954550080798001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4438 % Double Excitation Contribution (+/-): 0.1280 % / 0.4282 % ||T1||/||T2|| : 13.3713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.468128 | | 5 5 | 1 2 | 26 | | 0.857354 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.018222 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.015794 | | 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015076 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.015434 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.015434 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5376 % Double Excitation Contribution (+/-): 0.3217 % / 1.1407 % ||T1||/||T2|| : 8.2085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.877276 | | 5 5 | 1 2 | 26 | | 0.460353 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.044322 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.024634 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.024634 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.031148 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.031148 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.026715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7370 % Double Excitation Contribution (+/-): 0.3586 % / 0.9044 % ||T1||/||T2|| : 8.8417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.948647 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.023072 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.023181 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.023072 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.023181 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.028116 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.028116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022477 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.6880820629 18.7236653824 2 0.8762122584 23.8429484138 3 1.2511747865 34.0461978284 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.271783100973025 @@ 2 2 -106.083652905467090 @@ 2 3 -105.708690377436696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1730 % Double Excitation Contribution : 3.8270 % ||T1||/||T2|| : 5.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.973374 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.040673 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.086839 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.048491 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.058065 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.043617 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.054235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196136 Printed all double excitations greater than 0.039126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2016 % Double Excitation Contribution : 3.7984 % ||T1||/||T2|| : 5.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.976438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.042142 | | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.074821 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.040681 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045400 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.053909 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.041892 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.055827 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.042276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4553 % Double Excitation Contribution : 4.5447 % ||T1||/||T2|| : 4.5830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.969647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.055316 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.044460 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.082829 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.072809 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.056949 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.056232 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.051154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042636 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.5871286889 15.9765843354 2 0.8495237287 23.1167165758 3 1.2364651857 33.6459292306 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.372736474966928 @@ 2 2 -106.110341435255179 @@ 2 3 -105.723399978193882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2502 % Double Excitation Contribution (+/-): 0.1324 % / 0.6174 % ||T1||/||T2|| : 11.5050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.979599 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019794 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.028054 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021684 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9607 % Double Excitation Contribution (+/-): 0.2109 % / 0.8284 % ||T1||/||T2|| : 9.7582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.986867 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.020900 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026445 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.028719 | | 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.020955 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.028274 | | 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.021064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8306 % Double Excitation Contribution (+/-): 0.1714 % / 0.9980 % ||T1||/||T2|| : 9.1932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.982049 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.025985 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.022835 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.032034 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.039724 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.033536 | | 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.022104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021628 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.6880820629 18.7236653824 2 0.8762122584 23.8429484138 3 1.2511747865 34.0461978284 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.271783100973011 @@ 3 2 -106.083652905467090 @@ 3 3 -105.708690377436696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1730 % Double Excitation Contribution : 3.8270 % ||T1||/||T2|| : 5.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.973374 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.040673 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.058065 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.043617 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.086839 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.048491 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.054235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196136 Printed all double excitations greater than 0.039126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2016 % Double Excitation Contribution : 3.7984 % ||T1||/||T2|| : 5.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.976438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.042142 | | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.074821 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.040681 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045400 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.055827 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.042276 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.053909 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.041892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4553 % Double Excitation Contribution : 4.5447 % ||T1||/||T2|| : 4.5830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.969647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.055316 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.082829 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.072809 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.044460 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.056949 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.056232 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.051154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042636 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.5871286889 15.9765843354 2 0.8495237287 23.1167165758 3 1.2364651857 33.6459292306 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.372736474966928 @@ 3 2 -106.110341435255179 @@ 3 3 -105.723399978193882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2502 % Double Excitation Contribution (+/-): 0.1324 % / 0.6174 % ||T1||/||T2|| : 11.5050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.979599 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.028054 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021684 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019794 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9607 % Double Excitation Contribution (+/-): 0.2109 % / 0.8284 % ||T1||/||T2|| : 9.7582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.986867 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.020900 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026445 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.028274 | | 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.021064 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.028719 | | 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.020955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8306 % Double Excitation Contribution (+/-): 0.1714 % / 0.9980 % ||T1||/||T2|| : 9.1932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.982049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.025985 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.032034 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.039724 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.022835 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.033536 | | 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.022104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021628 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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 1.1614056708 31.6034559320 2 1.1659536568 31.7272129251 3 1.2933042371 35.1925984949 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.798459493096686 @@ 4 2 -105.793911507146305 @@ 4 3 -105.666560926849115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6804 % Double Excitation Contribution : 3.3196 % ||T1||/||T2|| : 5.3967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695257 | | 3 2 | 1 1 | 4 | | 0.695257 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.040422 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.038589 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.038589 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.040422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196652 Printed all double excitations greater than 0.036439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5548 % Double Excitation Contribution : 3.4452 % ||T1||/||T2|| : 5.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694818 | | 3 2 | 1 1 | 4 | | -0.694818 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | 0.008121 | | 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | -0.009259 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | -0.008121 | | 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | -0.010286 | | 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | 0.009259 | | 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | 0.010286 | | 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | 0.022228 | | 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | -0.022228 | | 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | 0.015606 | | 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | 0.008837 | | 1 2 3 1 | 5 1 1 3 | 12 5 | 84 | -0.008837 | | 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | -0.025210 | | 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | 0.018297 | | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.035998 | | 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | 0.016629 | | 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | 0.022228 | | 3 1 1 2 | 1 1 3 1 | 5 7 | 113 | 0.008837 | | 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | -0.015606 | | 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | 0.022228 | | 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | 0.008837 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.014150 | | 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | -0.014150 | | 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | 0.014150 | | 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.014150 | | 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | 0.028404 | | 7 1 5 2 | 2 3 2 1 | 17 9 | 161 | -0.008860 | | 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | 0.025210 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.035998 | | 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | -0.018297 | | 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | -0.016629 | | 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.028404 | | 1 6 3 5 | 1 2 1 2 | 8 17 | 296 | 0.008860 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 371 | 0.014268 | | 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | 0.012608 | | 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | 0.014268 | | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.035319 | | 4 1 1 1 | 1 3 2 3 | 2 13 | 434 | 0.008045 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.035319 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | -0.036104 | | 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.018263 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 373 | -0.014268 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.032218 | | 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | 0.009108 | | 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | 0.010629 | | 2 1 3 1 | 1 4 1 2 | 6 9 | 402 | 0.008411 | | 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | 0.022344 | | 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | 0.008411 | | 8 1 5 1 | 1 4 1 2 | 8 9 | 404 | -0.008411 | | 8 1 5 1 | 1 2 1 3 | 8 12 | 431 | -0.008421 | | 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | 0.014268 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.032218 | | 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | -0.022344 | | 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | 0.008411 | | 2 3 3 3 | 2 2 1 1 | 7 19 | 493 | 0.008421 | | 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | -0.012608 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.035319 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.035319 | | 4 5 1 5 | 1 1 3 1 | 3 20 | 498 | -0.008045 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.036104 | | 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | 0.018263 | | 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | -0.009108 | | 4 5 1 5 | 1 5 3 2 | 3 30 | 588 | 0.010629 | | 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | 0.010629 | | 3 5 2 5 | 2 5 1 2 | 5 30 | 590 | -0.010629 | | 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.008596 | | 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | 0.010516 | | 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | 0.010627 | | 3 6 5 1 | 1 2 2 2 | 19 5 | 702 | -0.009633 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.035864 | | 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | -0.018826 | | 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | -0.008596 | | 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | -0.010516 | | 3 5 5 2 | 1 1 2 1 | 19 10 | 802 | 0.008504 | | 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | 0.013579 | | 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | 0.008504 | | 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | -0.010627 | | 7 2 1 5 | 2 1 2 2 | 5 19 | 968 | 0.009633 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | -0.035864 | | 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | 0.018826 | | 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | -0.013579 | | 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | 0.008504 | | 5 2 3 5 | 6 1 1 2 | 16 19 | 979 | -0.008504 | | 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | -0.013585 | | 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | 0.013585 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.011341 | | 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.012995 | | 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.009399 | | 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | 0.007526 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.013894 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.012995 | | 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | -0.014245 | | 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | -0.009399 | | 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | -0.007526 | | 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | 0.014245 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.013894 | | 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | -0.012995 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.011341 | | 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | -0.012995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.007425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5825 % Double Excitation Contribution : 99.4175 % ||T1||/||T2|| : 0.0765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.062017 | | 8 5 | 1 2 | 9 | | 0.043998 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.722829 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.620777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.015264 Printed all double excitations greater than 0.199417 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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 1.1414054448 31.0592220977 2 1.1676663887 31.7738187319 3 1.2658098951 34.4444393915 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.818459719108034 @@ 4 2 -105.792198775206700 @@ 4 3 -105.694055268837346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0718 % Double Excitation Contribution (+/-): 0.1653 % / 0.7629 % ||T1||/||T2|| : 10.3315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703731 | | 3 2 | 1 1 | 4 | | 0.703731 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004041 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004665 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004041 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.004927 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004665 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.004927 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.004395 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008943 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.006011 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011471 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007127 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004632 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006902 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011778 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.004579 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.008890 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.016008 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007718 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.006011 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011471 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004632 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.004395 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007127 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008943 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004106 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006898 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004106 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008435 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006898 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005153 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.010890 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.014033 | | 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.003976 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006902 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011778 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.016008 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004579 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.008890 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007718 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005153 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.010890 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.014033 | | 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.003976 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006852 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004101 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007321 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004706 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016060 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004482 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014553 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.011570 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.018500 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.005910 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.009543 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.012920 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.016536 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004511 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005306 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011714 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004221 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.004721 | | 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.004268 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004101 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007321 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004706 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012920 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.016536 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011714 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004221 | | 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004268 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.004721 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006852 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.014553 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.016060 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004482 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011570 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.018500 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.005910 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009543 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004511 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005306 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.004749 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.005314 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005157 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004584 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017159 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009020 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.004749 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005314 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004322 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004000 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.003997 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005157 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004584 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017159 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009020 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004000 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.003997 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004322 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006533 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006533 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.003892 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.005053 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.004447 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.005142 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.004018 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.005836 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.007349 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.006584 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007654 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005142 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004018 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007654 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.003892 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.005836 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007349 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.006584 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.005053 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.003854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9661 % Double Excitation Contribution (+/-): 0.1730 % / 0.8609 % ||T1||/||T2|| : 9.7837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703440 | | 3 2 | 1 1 | 4 | | -0.703440 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | 0.009107 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | -0.004178 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | -0.007010 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004788 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004178 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | -0.007949 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.007010 | | 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | -0.004996 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005136 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004788 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005136 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.004633 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.009251 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | -0.004225 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.009251 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.007642 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.008066 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.013230 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | 0.004559 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.009242 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.017417 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.007875 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.004225 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009251 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.004633 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007642 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009251 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.004271 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.004830 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | -0.005582 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.004830 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004830 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.004830 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 188 | -0.004206 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005304 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.012186 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.015303 | | 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004416 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.008066 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.013230 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.017417 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004559 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009242 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007875 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.005304 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.012186 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.015303 | | 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | 0.004416 | | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.004075 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.007341 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.007298 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | -0.004225 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.007341 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | 0.004756 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.018572 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004515 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.016107 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.011193 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.018460 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005716 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.009431 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.007341 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.012580 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.016396 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.004604 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005407 | | 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | 0.004292 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.011551 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | -0.004292 | | 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | -0.004292 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.004845 | | 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | 0.004288 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004225 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007341 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004756 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012580 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.016396 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011551 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004292 | | 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004288 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.004845 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007298 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.016107 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.018572 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004515 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011193 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.018460 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.005716 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009431 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004604 | | 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005407 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005407 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005407 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.004921 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005558 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.004992 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004168 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017663 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009078 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.004921 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005558 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004088 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004076 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.004992 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | -0.004168 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.017663 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.009078 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.004088 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | -0.004076 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006817 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006817 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.004516 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.004742 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.004586 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.004900 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.006808 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.007933 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.008501 | | 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | -0.004118 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.007711 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.004516 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.004900 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007711 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006808 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007933 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008501 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.004742 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004586 | | 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | 0.004118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.004067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0047 % Double Excitation Contribution (+/-): 1.4526 % / 98.5427 % ||T1||/||T2|| : 0.0068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.004477 | | 2 3 | 2 1 | 7 | | -0.001844 | | 3 2 | 1 1 | 4 | | 0.004477 | | 3 2 | 2 1 | 5 | | 0.001844 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.714704 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.617994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.001369 Printed all double excitations greater than 0.199995 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8544432259 23.2505829044 2 0.9481937377 25.8016641025 3 0.9484200339 25.8078219349 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.105421938047300 @@ 5 2 -106.011671426187732 @@ 5 3 -106.011445130005072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8890 % Double Excitation Contribution : 4.1110 % ||T1||/||T2|| : 4.8296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.423000 | | 5 1 | 1 3 | 13 | | 0.870866 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.082252 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.092752 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.040712 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.045887 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.045448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4653 % Double Excitation Contribution : 4.5347 % ||T1||/||T2|| : 4.5883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.883049 | | 5 1 | 1 3 | 13 | | 0.393235 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.063470 | | 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.043646 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.063470 | | 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.043646 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.088316 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.051766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4907 % Double Excitation Contribution : 3.5093 % ||T1||/||T2|| : 5.2437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.686499 | | 7 3 | 1 1 | 22 | | -0.686499 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.066400 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.066400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037466 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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 0.7769621150 21.1422146288 2 0.8794299982 23.9305075657 3 0.9157485762 24.9187863463 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.182903048869463 @@ 5 2 -106.080435165747119 @@ 5 3 -106.044116587719259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4459 % Double Excitation Contribution (+/-): 0.1027 % / 0.4514 % ||T1||/||T2|| : 13.3970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.564935 | | 5 1 | 1 3 | 13 | | 0.782095 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.016774 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.014998 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.014998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3464 % Double Excitation Contribution (+/-): 0.1644 % / 0.4892 % ||T1||/||T2|| : 12.3292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.678776 | | 7 3 | 1 1 | 22 | | 0.678776 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004458 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (+) 565 | -0.003272 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.004327 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.005260 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003926 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.009917 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.015409 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.004174 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.004047 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.005359 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013285 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010460 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.014537 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.006317 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005245 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004276 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004745 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003993 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003398 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007790 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003556 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004458 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (+) 658 | -0.003272 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.004327 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005260 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003926 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.009917 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.015409 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.004174 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003993 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003398 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007790 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003574 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.004047 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.005359 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.011297 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.010460 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004591 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003556 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006491 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013285 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.014537 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.006317 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005245 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.004276 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004745 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003386 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003386 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005065 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005065 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011612 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011612 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003915 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003915 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.007012 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.007323 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003574 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003326 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003612 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004847 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004461 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004100 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.005414 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004150 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007213 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007213 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.004942 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | 0.003892 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003235 | | 5 1 2 2 | 4 1 1 1 | 13 7 | (-) 1187 | -0.003940 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004462 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005839 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.008518 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009052 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004557 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.006548 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004099 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008632 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003997 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008632 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003997 | | 5 6 2 5 | 2 2 1 2 | 11 17 | (+) 1385 | -0.003544 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006673 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005366 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011612 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011612 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003915 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.007012 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.007323 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003574 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003326 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003612 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007213 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004847 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004461 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004100 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.005414 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004150 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003915 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007213 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.004942 | | 5 4 3 2 | 4 1 1 1 | 14 7 | (-) 1548 | -0.003940 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | 0.003892 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003235 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.008518 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009052 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.004099 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004462 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005839 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008632 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003997 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.004557 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.006548 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006673 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008632 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003997 | | 5 7 3 5 | 2 2 1 2 | 12 17 | (+) 1746 | -0.003544 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005366 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.005260 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.005260 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.011297 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003574 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004591 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.003234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3520 % Double Excitation Contribution (+/-): 0.1364 % / 0.5116 % ||T1||/||T2|| : 12.3822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.689491 | | 7 3 | 1 1 | 22 | | -0.689491 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004201 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.005041 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.005346 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.004011 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.010132 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.015581 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.003358 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | 0.004241 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.004170 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.005545 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013722 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.013834 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.008388 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.013938 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.006422 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005889 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005942 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004955 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003852 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004322 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.003930 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006270 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003522 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.005002 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005525 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004201 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.005041 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.005346 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.004011 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.010132 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.015581 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | 0.003358 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | -0.004241 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003852 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004322 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.003930 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006270 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004105 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.005002 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.004170 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.005545 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008557 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.013834 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003612 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005525 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003522 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.008388 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013722 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.013938 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.006422 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.005889 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005942 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004955 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.004848 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004848 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004405 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004405 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011878 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.008125 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003851 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.007151 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.007863 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003782 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003422 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003896 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004617 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004182 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.005166 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004277 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.006839 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.004777 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.005104 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003275 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.003419 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004856 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004405 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005759 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.009764 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007285 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003510 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005342 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004058 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008315 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003586 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003290 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003503 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005232 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.008125 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011878 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003851 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.007151 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.007863 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003782 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003422 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003896 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004617 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004182 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.005166 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004277 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006839 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.004777 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.005104 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.003419 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003275 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004856 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003503 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.009764 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.007285 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004058 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004405 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.005759 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003510 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005342 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.008315 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.003586 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003290 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005232 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004731 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.007149 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004807 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006266 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004731 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.007149 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004807 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008557 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004105 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003612 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003220 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6690963173 18.2070369629 2 0.8496181498 23.1192859053 3 1.1892232309 32.3604102483 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.290768846629533 @@ 6 2 -106.110247014131630 @@ 6 3 -105.770641932974627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2135 % Double Excitation Contribution : 3.7865 % ||T1||/||T2|| : 5.0408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.967752 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.046958 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.082611 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.054883 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041793 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.055154 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.040028 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.041592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4823 % Double Excitation Contribution : 3.5177 % ||T1||/||T2|| : 5.2371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.977610 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.041033 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.053302 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.054491 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.041506 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.065692 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.045729 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.051209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2453 % Double Excitation Contribution : 4.7547 % ||T1||/||T2|| : 4.4757 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 | 10 | | 0.971002 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056788 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.055173 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.076399 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.052960 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.045268 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.092127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195187 Printed all double excitations greater than 0.043611 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6087599420 16.5652006724 2 0.8376283344 22.7930264326 3 1.1753834844 31.9838115880 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.351105221942248 @@ 6 2 -106.122236829501560 @@ 6 3 -105.784481679507678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1599 % Double Excitation Contribution (+/-): 0.1695 % / 0.6706 % ||T1||/||T2|| : 10.8644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.975721 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019962 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.028996 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022007 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0927 % Double Excitation Contribution (+/-): 0.1414 % / 0.7659 % ||T1||/||T2|| : 10.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.987516 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020737 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.028030 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.027574 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.020827 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.019297 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.030335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6733 % Double Excitation Contribution (+/-): 0.2495 % / 1.0772 % ||T1||/||T2|| : 8.6242 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 | 10 | | 0.984196 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.023551 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.031852 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.024790 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.040094 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.027971 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.023116 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.033341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023036 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6690963173 18.2070369629 2 0.8496181498 23.1192859053 3 1.1892232309 32.3604102483 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.290768846629518 @@ 7 2 -106.110247014131630 @@ 7 3 -105.770641932974598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2135 % Double Excitation Contribution : 3.7865 % ||T1||/||T2|| : 5.0408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.967752 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041793 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.082611 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.054883 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.046958 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.055154 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.040028 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.041592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4823 % Double Excitation Contribution : 3.5177 % ||T1||/||T2|| : 5.2371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.977610 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.041506 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.053302 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.054491 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.041033 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.065692 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.045729 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.051209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2453 % Double Excitation Contribution : 4.7547 % ||T1||/||T2|| : 4.4757 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 | 11 | | 0.971002 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056788 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.055173 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.076399 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.045268 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.052960 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.092127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195187 Printed all double excitations greater than 0.043611 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6087599420 16.5652006724 2 0.8376283344 22.7930264326 3 1.1753834844 31.9838115880 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.351105221942248 @@ 7 2 -106.122236829501560 @@ 7 3 -105.784481679507650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1599 % Double Excitation Contribution (+/-): 0.1695 % / 0.6706 % ||T1||/||T2|| : 10.8644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.975721 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022007 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.028996 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019962 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0927 % Double Excitation Contribution (+/-): 0.1414 % / 0.7659 % ||T1||/||T2|| : 10.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.987516 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.020827 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.028030 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.027574 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020737 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.019297 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.030335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6733 % Double Excitation Contribution (+/-): 0.2495 % / 1.0772 % ||T1||/||T2|| : 8.6242 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 | 11 | | 0.984196 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.023551 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.031852 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.024790 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.040094 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.023116 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.027971 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.033341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023036 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9481264088 25.7998319903 2 0.9484200334 25.8078219213 3 1.4372726059 39.1101770925 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.011738755075939 @@ 8 2 -106.011445130503049 @@ 8 3 -105.522592558044195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6679 % Double Excitation Contribution : 2.3321 % ||T1||/||T2|| : 6.4714 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 | 7 | | 0.688677 | | 7 2 | 1 1 | 4 | | -0.688677 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.031821 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.032173 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032173 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.031821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4907 % Double Excitation Contribution : 3.5093 % ||T1||/||T2|| : 5.2436 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 | 7 | | 0.686499 | | 7 2 | 1 1 | 4 | | 0.686499 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.066400 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.066400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0141 % Double Excitation Contribution : 99.9859 % ||T1||/||T2|| : 0.0119 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 | 7 | | 0.005076 | | 6 3 | 2 1 | 8 | | 0.006678 | | 7 2 | 1 1 | 4 | | -0.005076 | | 7 2 | 2 1 | 5 | | -0.006678 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.342836 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.461532 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.372070 | | 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.342836 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.461532 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.372069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.002373 Printed all double excitations greater than 0.199986 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9157480900 24.9187731156 2 0.9422039654 25.6386741078 3 1.2882140659 35.0540878915 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.044117073940640 @@ 8 2 -106.017661198464012 @@ 8 3 -105.671651098019197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3520 % Double Excitation Contribution (+/-): 0.1365 % / 0.5116 % ||T1||/||T2|| : 12.3821 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 | 7 | | 0.689490 | | 7 2 | 1 1 | 4 | | 0.689490 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005346 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.004372 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004005 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005042 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004005 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005346 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008556 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.004372 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004105 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003612 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005042 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004405 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004405 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004849 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004849 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011878 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.008125 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.007152 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.007863 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003782 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003423 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003896 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006840 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004617 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004183 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.005167 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004277 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003850 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004777 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.005103 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003275 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004856 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003503 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003419 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004405 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005759 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.009768 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.007283 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003508 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005340 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | -0.004058 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008315 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003586 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003290 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005231 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.008125 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011878 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003850 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.007152 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.007863 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003782 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003423 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003896 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004617 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004183 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005167 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004277 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006840 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004777 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.005103 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003419 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003275 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.009768 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.007283 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | -0.004058 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008315 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003586 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003508 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005340 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004856 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004405 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005759 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003503 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003290 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005231 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.005041 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004732 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007148 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.004011 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.012305 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003750 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006266 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003851 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004321 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.010135 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.015581 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003359 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.004239 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.003930 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006270 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004808 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.004170 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.005546 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.013938 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005941 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.004956 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004201 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.015249 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005437 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.006422 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005890 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.005550 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004808 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.004170 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.005546 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004201 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.005041 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008556 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.012305 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003750 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.015249 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004732 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007148 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.004011 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005437 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.010135 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.015581 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003359 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.004239 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.013938 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004105 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.005550 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003612 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005941 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.004956 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.006422 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005890 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006266 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003851 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004321 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.003930 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9269 % Double Excitation Contribution (+/-): 0.1721 % / 0.9009 % ||T1||/||T2|| : 9.6017 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 | 7 | | 0.692517 | | 7 2 | 1 1 | 4 | | -0.692517 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.034944 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.034944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4857 % Double Excitation Contribution (+/-): 0.5769 % / 96.9374 % ||T1||/||T2|| : 0.1597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.134038 | | 8 1 | 1 3 | 3 | | -0.082001 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.663648 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.663648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.031532 Printed all double excitations greater than 0.197499 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -106.9598651639055618 Iter. 1: Coupled cluster CC3 energy : -106.9637239648519085 Iter. 2: Coupled cluster CC3 energy : -106.9638891428735405 Iter. 3: Coupled cluster CC3 energy : -106.9639521662011248 Iter. 4: Coupled cluster CC3 energy : -106.9639539273336624 Iter. 5: Coupled cluster CC3 energy : -106.9639534390579314 Iter. 6: Coupled cluster CC3 energy : -106.9639534800474365 Iter. 7: Coupled cluster CC3 energy : -106.9639534792942328 CC3 energy converged to within 0.10D-07 is -106.963953479294 Final 2-norm of the CC vector function: 5.99041975D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7278807944 Total RSTAR energy: -106.9598651639 Total CC3 energy: -106.9639534793 +--------------------------------------------+ ! 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: 1995 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= 1.084542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8710987751 23.7038034541 2 0.9658868988 26.2831195071 3 1.0843079336 29.5055197826 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.092854704194849 @@ 1 2 -105.998066580477030 @@ 1 3 -105.879645545713728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7679 % Double Excitation Contribution : 4.2321 % ||T1||/||T2|| : 4.7570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.942056 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.068445 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.045753 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.068874 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.054422 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.042053 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.054422 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.042053 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.048225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9261 % Double Excitation Contribution : 5.0739 % ||T1||/||T2|| : 4.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.930360 | | 5 5 | 1 2 | 26 | | 0.209945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.064013 | | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.050448 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.052985 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.058156 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.069210 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047658 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.069210 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047658 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9271 % Double Excitation Contribution : 5.0729 % ||T1||/||T2|| : 4.3258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.954127 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.065932 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.065932 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.062592 | | 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.045844 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.062592 | | 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.045844 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.055557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194861 Printed all double excitations greater than 0.045046 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= 1.084308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.871099 23.703798 2 0.965887 26.283115 3 1.084308 29.505516 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.879645692469396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7679 % Double Excitation Contribution : 4.2321 % ||T1||/||T2|| : 4.7570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.942056 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.068445 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.045753 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.068874 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.054422 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.042053 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.054422 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.042053 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.048225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9262 % Double Excitation Contribution : 5.0738 % ||T1||/||T2|| : 4.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.930360 | | 5 5 | 1 2 | 26 | | 0.209944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.064013 | | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.050448 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.052985 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.058156 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.069210 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047658 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.069210 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047658 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9271 % Double Excitation Contribution : 5.0729 % ||T1||/||T2|| : 4.3258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.954127 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.065932 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.065932 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.062592 | | 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.045844 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.062592 | | 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.045844 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.055557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194861 Printed all double excitations greater than 0.045046 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.965887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.871058 23.702691 2 0.965882 26.283000 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.998070984776632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7862 % Double Excitation Contribution : 4.2138 % ||T1||/||T2|| : 4.7677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.942126 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.068312 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.045652 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.068630 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.054193 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041992 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.054193 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041992 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.048121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.195741 Printed all double excitations greater than 0.041055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9540 % Double Excitation Contribution : 5.0460 % ||T1||/||T2|| : 4.3379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.930499 | | 5 5 | 1 2 | 26 | | 0.210057 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.063833 | | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.050296 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.052788 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.058009 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.068965 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047602 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.068965 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047602 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194889 Printed all double excitations greater than 0.044927 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.871058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.871029 23.701895 Converged root to diff. 0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.092924824988373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7999 % Double Excitation Contribution : 4.2001 % ||T1||/||T2|| : 4.7759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.942214 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.068207 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.045583 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.068444 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.054023 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041948 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.054023 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041948 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.048049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.195755 Printed all double excitations greater than 0.040988 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 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= 1.005315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7686316433 20.9155309617 2 0.9472760809 25.7766933900 3 1.0058704692 27.3711278021 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.195321835996481 @@ 1 2 -106.016677398404241 @@ 1 3 -105.958083010122564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3781 % Double Excitation Contribution (+/-): 0.1462 % / 0.4757 % ||T1||/||T2|| : 12.6411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.468715 | | 5 5 | 1 2 | 26 | | 0.856372 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.019897 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017120 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.016987 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.016987 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2246 % Double Excitation Contribution (+/-): 0.3924 % / 1.3830 % ||T1||/||T2|| : 7.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.874160 | | 5 5 | 1 2 | 26 | | 0.463409 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.049414 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028850 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028850 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035107 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035107 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4917 % Double Excitation Contribution (+/-): 0.4327 % / 1.0756 % ||T1||/||T2|| : 8.0808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.947701 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.026366 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.026619 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.026366 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.026619 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.024698 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.031272 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.031272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024563 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= 1.005870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768632 20.915542 2 0.947277 25.776724 3 1.005871 27.371149 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.958082242646384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3781 % Double Excitation Contribution (+/-): 0.1462 % / 0.4757 % ||T1||/||T2|| : 12.6411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.468716 | | 5 5 | 1 2 | 26 | | 0.856371 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.019897 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017120 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.016987 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.016987 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2246 % Double Excitation Contribution (+/-): 0.3924 % / 1.3830 % ||T1||/||T2|| : 7.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.874159 | | 5 5 | 1 2 | 26 | | 0.463410 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.049414 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028850 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028850 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035107 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035107 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4917 % Double Excitation Contribution (+/-): 0.4327 % / 1.0756 % ||T1||/||T2|| : 8.0808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.947701 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.026366 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.026619 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.026366 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.026619 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.024698 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.031272 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.031272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024563 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.947277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768611 20.914964 2 0.947269 25.776499 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.016684530128586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3791 % Double Excitation Contribution (+/-): 0.1459 % / 0.4751 % ||T1||/||T2|| : 12.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.468725 | | 5 5 | 1 2 | 26 | | 0.856377 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.019872 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017098 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.016964 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.016964 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2296 % Double Excitation Contribution (+/-): 0.3911 % / 1.3793 % ||T1||/||T2|| : 7.4488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.874192 | | 5 5 | 1 2 | 26 | | 0.463402 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.049338 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028788 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028788 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035051 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035051 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198222 Printed all double excitations greater than 0.026611 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.768611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768557 20.913508 Converged root to diff. 0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.195396179768679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3822 % Double Excitation Contribution (+/-): 0.1449 % / 0.4729 % ||T1||/||T2|| : 12.6834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.468693 | | 5 5 | 1 2 | 26 | | 0.856427 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.019771 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017029 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.016890 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.016890 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015720 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 1.251175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6887936944 18.7430298587 2 0.8772567182 23.8713696092 3 1.2496564559 34.0048819506 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.275159784932058 @@ 2 2 -106.086696761113615 @@ 2 3 -105.714297023443265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6214 % Double Excitation Contribution : 4.3786 % ||T1||/||T2|| : 4.6731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.970425 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044379 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.096690 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.050890 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.065503 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046003 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.041850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6202 % Double Excitation Contribution : 4.3798 % ||T1||/||T2|| : 4.6725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.973330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.046062 | | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.081622 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.045138 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.049117 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.059629 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043911 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.062336 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4735 % Double Excitation Contribution : 5.5265 % ||T1||/||T2|| : 4.1346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.964028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.060098 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.049122 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.090285 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.079700 | | 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.048124 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.067109 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.067941 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.054563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194395 Printed all double excitations greater than 0.047017 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= 1.249656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688793 18.743016 2 0.877256 23.871344 3 1.249657 34.004891 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.714296689968066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6214 % Double Excitation Contribution : 4.3786 % ||T1||/||T2|| : 4.6731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.970425 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044379 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.096690 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.050890 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.065503 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046003 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.041850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6202 % Double Excitation Contribution : 4.3798 % ||T1||/||T2|| : 4.6725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.973330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.046062 | | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.081622 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.045138 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.049117 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.059629 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043911 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.062336 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4735 % Double Excitation Contribution : 5.5265 % ||T1||/||T2|| : 4.1346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.964028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.060098 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.049122 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.090285 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.079700 | | 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.048124 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.067109 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.067941 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.054563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194395 Printed all double excitations greater than 0.047017 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.877256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688752 18.741907 2 0.877149 23.868427 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.877149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688752 18.741906 2 0.877149 23.868426 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.086804954894646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6766 % Double Excitation Contribution : 4.3234 % ||T1||/||T2|| : 4.7043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.970731 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.043989 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.095713 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.050740 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.064737 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.045841 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6808 % Double Excitation Contribution : 4.3192 % ||T1||/||T2|| : 4.7066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.973656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.045563 | | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.080895 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.044673 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048749 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.059068 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043768 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.061692 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041565 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.688752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688738 18.741525 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.275215094279545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7002 % Double Excitation Contribution : 4.2998 % ||T1||/||T2|| : 4.7177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.970861 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.043821 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.095299 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.050671 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.064418 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.045768 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041472 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 1.236465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5883285311 16.0092337004 2 0.8506354317 23.1469675536 3 1.2354021924 33.6170037104 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.375624948231902 @@ 2 2 -106.113318047632163 @@ 2 3 -105.728551286923576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1577 % Double Excitation Contribution (+/-): 0.1483 % / 0.6940 % ||T1||/||T2|| : 10.8499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.978842 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018630 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020589 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.031333 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.022793 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7994 % Double Excitation Contribution (+/-): 0.2473 % / 0.9533 % ||T1||/||T2|| : 9.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.986022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.022943 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028200 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.031653 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.031380 | | 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.022078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5860 % Double Excitation Contribution (+/-): 0.2029 % / 1.2111 % ||T1||/||T2|| : 8.3499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.980177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.028408 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.025148 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.035164 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.043680 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.040138 | | 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.026330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023782 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= 1.235402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588328 16.009210 2 0.850634 23.146931 3 1.235401 33.616980 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 -105.728552175918239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1577 % Double Excitation Contribution (+/-): 0.1483 % / 0.6940 % ||T1||/||T2|| : 10.8499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.978842 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018630 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020589 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.031333 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.022793 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7994 % Double Excitation Contribution (+/-): 0.2473 % / 0.9533 % ||T1||/||T2|| : 9.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.986022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.022943 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028200 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.031653 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.031380 | | 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.022078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5860 % Double Excitation Contribution (+/-): 0.2029 % / 1.2111 % ||T1||/||T2|| : 8.3499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.980177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.028408 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.025148 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.035164 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.043680 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.040138 | | 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.026330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023782 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588258 16.007318 2 0.850544 23.144488 Converged root to diff. 0.000090 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.113409173588991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1671 % Double Excitation Contribution (+/-): 0.1466 % / 0.6863 % ||T1||/||T2|| : 10.9113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.978921 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018441 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020529 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.031014 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.022720 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8166 % Double Excitation Contribution (+/-): 0.2434 % / 0.9401 % ||T1||/||T2|| : 9.1378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.986103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.022669 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028021 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.031366 | | 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.021792 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.031067 | | 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.022007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021757 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588227 16.006480 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.375726154603569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1724 % Double Excitation Contribution (+/-): 0.1457 % / 0.6818 % ||T1||/||T2|| : 10.9471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.978972 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018346 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020496 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.030823 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.022673 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018194 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 1.251175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6887936944 18.7430298587 2 0.8772567182 23.8713696092 3 1.2496564559 34.0048819506 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.275159784932058 @@ 3 2 -106.086696761113629 @@ 3 3 -105.714297023443265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6214 % Double Excitation Contribution : 4.3786 % ||T1||/||T2|| : 4.6731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.970425 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044379 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.065503 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046003 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.096690 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.050890 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.041850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6202 % Double Excitation Contribution : 4.3798 % ||T1||/||T2|| : 4.6725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.973330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.046062 | | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.081622 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.045138 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.049117 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.062336 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044528 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.059629 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4735 % Double Excitation Contribution : 5.5265 % ||T1||/||T2|| : 4.1346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.964028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.060098 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.090285 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.079700 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.049122 | | 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.048124 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.067109 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.067941 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.054563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194395 Printed all double excitations greater than 0.047017 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= 1.249656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688793 18.743016 2 0.877256 23.871344 3 1.249657 34.004891 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.714296689968066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6214 % Double Excitation Contribution : 4.3786 % ||T1||/||T2|| : 4.6731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.970425 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044379 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.065503 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046003 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.096690 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.050890 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.041850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6202 % Double Excitation Contribution : 4.3798 % ||T1||/||T2|| : 4.6725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.973330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.046062 | | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.081622 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.045138 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.049117 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.062336 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044528 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.059629 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4735 % Double Excitation Contribution : 5.5265 % ||T1||/||T2|| : 4.1346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.964028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.060098 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.090285 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.079700 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.049122 | | 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.048124 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.067109 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.067941 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.054563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194395 Printed all double excitations greater than 0.047017 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.877256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688752 18.741907 2 0.877149 23.868427 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.877149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688752 18.741906 2 0.877149 23.868426 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.086804954894660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6766 % Double Excitation Contribution : 4.3234 % ||T1||/||T2|| : 4.7043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.970731 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.043989 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.064737 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.045841 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.095713 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.050740 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6808 % Double Excitation Contribution : 4.3192 % ||T1||/||T2|| : 4.7066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.973656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.045563 | | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.080895 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.044673 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048749 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.061692 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044367 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.059068 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041565 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.688752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688738 18.741525 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.275215094279545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7002 % Double Excitation Contribution : 4.2998 % ||T1||/||T2|| : 4.7177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.970861 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.043821 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.064418 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.045768 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.095299 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.050671 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041472 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 1.236465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5883285311 16.0092337004 2 0.8506354317 23.1469675536 3 1.2354021924 33.6170037104 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.375624948231902 @@ 3 2 -106.113318047632177 @@ 3 3 -105.728551286923562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1577 % Double Excitation Contribution (+/-): 0.1483 % / 0.6940 % ||T1||/||T2|| : 10.8499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.978842 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018630 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.031333 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.022793 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020589 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7994 % Double Excitation Contribution (+/-): 0.2473 % / 0.9533 % ||T1||/||T2|| : 9.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.986022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.022943 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028200 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.031380 | | 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.022078 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.031653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5860 % Double Excitation Contribution (+/-): 0.2029 % / 1.2111 % ||T1||/||T2|| : 8.3499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.980177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.028408 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.035164 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.043680 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.025148 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.040138 | | 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.026330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023782 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= 1.235402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588328 16.009210 2 0.850634 23.146931 3 1.235401 33.616980 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 -105.728552175918225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1577 % Double Excitation Contribution (+/-): 0.1483 % / 0.6940 % ||T1||/||T2|| : 10.8499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.978842 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018630 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.031333 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.022793 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020589 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7994 % Double Excitation Contribution (+/-): 0.2473 % / 0.9533 % ||T1||/||T2|| : 9.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.986022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.022943 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028200 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.031380 | | 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.022078 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.031653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5860 % Double Excitation Contribution (+/-): 0.2029 % / 1.2111 % ||T1||/||T2|| : 8.3499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.980177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.028408 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.035164 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.043680 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.025148 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.040138 | | 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.026330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023782 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588258 16.007318 2 0.850544 23.144488 Converged root to diff. 0.000090 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.113409173589005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1671 % Double Excitation Contribution (+/-): 0.1466 % / 0.6863 % ||T1||/||T2|| : 10.9113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.978921 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018441 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.031014 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.022720 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020529 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8166 % Double Excitation Contribution (+/-): 0.2434 % / 0.9401 % ||T1||/||T2|| : 9.1378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.986103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.022669 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028021 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.031067 | | 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.022007 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.031366 | | 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.021792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021757 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588227 16.006480 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.375726154603569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1724 % Double Excitation Contribution (+/-): 0.1457 % / 0.6818 % ||T1||/||T2|| : 10.9471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.978972 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018346 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.030823 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.022673 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020496 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018194 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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= 1.293304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1604993077 31.5787925366 2 1.1651587686 31.7055829179 3 1.2205784317 33.2136286646 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.803454171616920 @@ 4 2 -105.798794710696512 @@ 4 3 -105.743375047550586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1516 % Double Excitation Contribution : 3.8484 % ||T1||/||T2|| : 4.9985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693354 | | 3 2 | 1 1 | 4 | | 0.693354 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042937 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.041352 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.041352 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196114 Printed all double excitations greater than 0.039235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9643 % Double Excitation Contribution : 4.0357 % ||T1||/||T2|| : 4.8764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.692690 | | 3 2 | 1 1 | 4 | | -0.692690 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.042538 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.042538 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.043609 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | -0.043609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195923 Printed all double excitations greater than 0.040178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4424 % Double Excitation Contribution : 99.5576 % ||T1||/||T2|| : 0.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.052255 | | 8 5 | 1 2 | 9 | | 0.039741 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.717411 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.633275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.013302 Printed all double excitations greater than 0.199557 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= 1.220578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.160520 31.579359 2 1.165180 31.706151 3 1.222005 33.252442 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= 1.222005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.160520 31.579357 2 1.165180 31.706149 3 1.221977 33.251695 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.741976127949428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1641 % Double Excitation Contribution : 3.8359 % ||T1||/||T2|| : 5.0070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693399 | | 3 2 | 1 1 | 4 | | 0.693399 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042878 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.041291 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.041291 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196127 Printed all double excitations greater than 0.039171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9786 % Double Excitation Contribution : 4.0214 % ||T1||/||T2|| : 4.8854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.692742 | | 3 2 | 1 1 | 4 | | -0.692742 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.042348 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.042348 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.043426 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | -0.043426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195937 Printed all double excitations greater than 0.040107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4444 % Double Excitation Contribution : 99.5556 % ||T1||/||T2|| : 0.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.052422 | | 8 5 | 1 2 | 9 | | 0.039818 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.717548 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.632873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.013333 Printed all double excitations greater than 0.199555 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= 1.165180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.160536 31.579790 2 1.165196 31.706584 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.798757912565478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1729 % Double Excitation Contribution : 3.8271 % ||T1||/||T2|| : 5.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693431 | | 3 2 | 1 1 | 4 | | 0.693431 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042833 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.041244 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.041244 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196136 Printed all double excitations greater than 0.039126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9891 % Double Excitation Contribution : 4.0109 % ||T1||/||T2|| : 4.8921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.692780 | | 3 2 | 1 1 | 4 | | -0.692780 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.042217 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.042217 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.043276 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | -0.043276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040054 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.160536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.160536 31.579796 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.803417313362203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1729 % Double Excitation Contribution : 3.8271 % ||T1||/||T2|| : 5.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693431 | | 3 2 | 1 1 | 4 | | 0.693431 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042833 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.041244 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.041244 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196136 Printed all double excitations greater than 0.039126 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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= 1.265810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1408105603 31.0430344666 2 1.1667354388 31.7484862964 3 1.1926629484 32.4540097212 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.823142919013108 @@ 4 2 -105.797218040501349 @@ 4 3 -105.771290530919245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9129 % Double Excitation Contribution (+/-): 0.1949 % / 0.8922 % ||T1||/||T2|| : 9.5387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703167 | | 3 2 | 1 1 | 4 | | 0.703167 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004224 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004666 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004224 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.004898 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004666 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.004898 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.004869 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.009216 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.006161 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011857 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007996 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004629 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007517 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.012442 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.004629 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.009129 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018669 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008530 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.006161 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011857 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004629 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.004869 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007996 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009216 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004259 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007181 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004259 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008773 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007181 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005929 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.012341 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.015573 | | 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004233 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.007517 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.012442 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018669 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004629 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009129 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008530 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005929 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012341 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.015573 | | 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.004233 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.007051 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004220 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007601 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004728 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017416 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004464 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015639 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.012905 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.020142 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.006145 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.009789 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.014461 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.018077 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004620 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005440 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012467 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004357 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005192 | | 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.004321 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004220 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007601 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004728 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.014461 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.018077 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012467 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004357 | | 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004321 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005192 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007051 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015639 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017416 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004464 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.012905 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020142 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.006145 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009789 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004620 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005440 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.005237 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.005444 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005289 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004682 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020263 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009988 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005237 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005444 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004394 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004489 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005289 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004682 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020263 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009988 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004489 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004394 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006477 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006477 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.004331 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.005241 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.004504 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.005876 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.004208 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006233 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.007755 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.006706 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008490 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005876 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004208 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008490 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.004331 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006233 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007755 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.006706 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.005241 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.004171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7728 % Double Excitation Contribution (+/-): 0.2056 % / 1.0216 % ||T1||/||T2|| : 8.9715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702752 | | 3 2 | 1 1 | 4 | | -0.702752 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | 0.009567 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | -0.007812 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004765 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | -0.008680 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.007812 | | 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | -0.006109 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005123 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004765 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005123 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.005083 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.009480 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.009480 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.008517 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.008662 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.013881 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | 0.004709 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.009494 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.020312 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.008775 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009480 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005083 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.008517 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009480 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.004584 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.004906 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | -0.006023 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.004906 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004906 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.004906 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.006228 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.013659 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017034 | | 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004677 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.008662 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.013881 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.020312 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004709 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009494 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008775 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.006228 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.013659 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.017034 | | 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | 0.004677 | | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.007237 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.007652 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.007443 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.007652 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | 0.004767 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.019949 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004500 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.017331 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.012606 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.020163 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005968 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.009668 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.007652 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.014201 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.018023 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.004719 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005547 | | 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | 0.004467 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.012316 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | -0.004467 | | 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | -0.004467 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005309 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007652 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004767 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.014201 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.018023 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012316 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004467 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005309 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007443 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.017331 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.019949 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004500 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.012606 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020163 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.005968 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009668 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004719 | | 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005547 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005547 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005547 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.005539 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005794 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005128 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004453 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.021658 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.010332 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005539 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005794 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004576 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005128 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | -0.004453 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.021658 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.010332 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.004576 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006768 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006768 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.005327 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.004915 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.004558 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.005649 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.007230 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.008417 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.008698 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008618 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.005327 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005649 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008618 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007230 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.008417 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008698 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.004915 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.004431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0112 % Double Excitation Contribution (+/-): 1.2668 % / 98.7220 % ||T1||/||T2|| : 0.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.007378 | | 3 2 | 1 1 | 4 | | 0.007378 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.710386 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.631685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.002117 Printed all double excitations greater than 0.199989 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= 1.192663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140825 31.043419 2 1.166759 31.749135 3 1.194091 32.492859 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= 1.194091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140826 31.043442 2 1.166760 31.749158 3 1.194063 32.492118 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.769890071712013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9166 % Double Excitation Contribution (+/-): 0.1942 % / 0.8892 % ||T1||/||T2|| : 9.5550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703180 | | 3 2 | 1 1 | 4 | | 0.703180 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004222 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004666 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004222 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.004900 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004666 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.004900 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.004860 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.009214 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.006159 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011853 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007978 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004629 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007504 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.012429 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.004630 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.009127 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018591 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008512 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.006159 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011853 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004629 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.004860 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007978 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009214 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004258 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007177 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004258 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008770 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007177 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005911 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.012310 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.015544 | | 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004230 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.007504 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.012429 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018591 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004630 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009127 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008512 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005911 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012310 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.015544 | | 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.004230 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.007047 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004219 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007597 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004729 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017382 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004464 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015610 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.012870 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.020102 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.006140 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.009785 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.014422 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.018039 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004619 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005437 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012448 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004354 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005180 | | 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.004321 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004219 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007597 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004729 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.014422 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.018039 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012448 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004354 | | 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004321 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005180 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007047 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015610 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017382 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004464 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.012870 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020102 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.006140 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009785 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004619 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005437 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.005227 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.005442 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005286 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004679 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020208 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009976 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005227 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005442 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004392 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004479 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005286 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004679 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020208 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009976 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004479 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004392 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006478 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006478 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.004324 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.005237 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.004503 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.005861 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.004205 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006225 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.007746 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.006704 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008474 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005861 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004205 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008474 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.004324 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006225 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007746 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.006704 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.005237 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.004164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7776 % Double Excitation Contribution (+/-): 0.2048 % / 1.0176 % ||T1||/||T2|| : 8.9891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702769 | | 3 2 | 1 1 | 4 | | -0.702769 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | 0.009565 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | -0.007796 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004764 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | -0.008663 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.007796 | | 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | -0.006086 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005121 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004764 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005121 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.005074 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.009478 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.009478 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.008497 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.008651 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.013869 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | 0.004709 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.009491 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.020241 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.008757 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009478 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005074 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.008497 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009478 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.004575 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.004905 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | -0.006016 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.004905 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004905 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.004905 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.006207 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.013631 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017000 | | 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004675 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.008651 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.013869 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.020241 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004709 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009491 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008757 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.006207 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.013631 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.017000 | | 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | 0.004675 | | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.007130 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.007649 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.007441 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.007649 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | 0.004767 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.019915 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004499 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.017302 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.012566 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.020121 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005966 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.009667 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.007649 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.014159 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.017983 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.004717 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005544 | | 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | 0.004463 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.012296 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | -0.004463 | | 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | -0.004463 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005302 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007649 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004767 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.014159 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.017983 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012296 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004463 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005302 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007441 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.017302 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.019915 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004499 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.012566 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020121 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.005966 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009667 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004717 | | 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005544 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005544 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005544 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.005527 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005791 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005127 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004450 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.021547 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.010302 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005527 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005791 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004566 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005127 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | -0.004450 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.021547 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.010302 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.004566 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006767 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006767 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.005310 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.004914 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.004558 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.005636 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.007224 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.008409 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.008694 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008600 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.005310 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005636 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008600 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007224 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.008409 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008694 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.004914 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.004423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0111 % Double Excitation Contribution (+/-): 1.2716 % / 98.7173 % ||T1||/||T2|| : 0.0105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.007334 | | 3 2 | 1 1 | 4 | | 0.007334 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.710528 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.631215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.002105 Printed all double excitations greater than 0.199989 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= 1.166760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140831 31.043596 2 1.166743 31.748705 Converged root to diff. 0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.797210014990483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9179 % Double Excitation Contribution (+/-): 0.1940 % / 0.8881 % ||T1||/||T2|| : 9.5612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703185 | | 3 2 | 1 1 | 4 | | 0.703185 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004220 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004666 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004220 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.004900 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004666 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.004900 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.004857 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.009211 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.006158 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011850 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007972 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004629 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007500 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.012426 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.004630 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.009126 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018557 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008503 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.006158 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011850 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004629 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.004857 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007972 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009211 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004257 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007176 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004257 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008767 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007176 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005905 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.012299 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.015533 | | 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004229 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.007500 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.012426 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018557 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004630 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009126 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008503 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005905 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012299 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.015533 | | 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.004229 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.007046 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004217 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007596 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004728 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017374 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004464 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015603 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.012858 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.020088 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.006139 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.009783 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.014409 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.018027 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004618 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005436 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012442 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004353 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005176 | | 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.004321 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004217 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007596 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004728 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.014409 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.018027 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012442 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004353 | | 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004321 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005176 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007046 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015603 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017374 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004464 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.012858 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020088 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.006139 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009783 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004618 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005436 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.005223 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.005442 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005287 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004679 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020180 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009968 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005223 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005442 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004392 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004476 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005287 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004679 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020180 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009968 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004476 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004392 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006478 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006478 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.004320 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.005236 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.004503 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.005854 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.004204 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006223 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.007744 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.006704 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008467 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005854 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004204 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008467 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.004320 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006223 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007744 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.006704 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.005236 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.004161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7776 % Double Excitation Contribution (+/-): 0.2048 % / 1.0176 % ||T1||/||T2|| : 8.9891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702769 | | 3 2 | 1 1 | 4 | | -0.702769 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | 0.009565 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | -0.007796 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004764 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | -0.008663 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.007796 | | 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | -0.006086 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005121 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004764 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005121 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.005074 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.009478 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.009478 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.008497 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.008651 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.013869 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | 0.004709 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.009491 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.020241 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.008757 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009478 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005074 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.008497 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009478 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.004575 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.004905 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | -0.006016 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.004905 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004905 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.004905 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.006207 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.013631 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017000 | | 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004675 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.008651 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.013869 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.020241 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004709 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009491 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008757 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.006207 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.013631 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.017000 | | 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | 0.004675 | | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.007130 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.007649 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.007441 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.007649 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | 0.004767 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.019915 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004499 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.017302 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.012566 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.020121 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005966 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.009667 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.007649 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.014159 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.017983 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.004717 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005544 | | 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | 0.004463 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.012296 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | -0.004463 | | 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | -0.004463 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005302 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007649 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004767 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.014159 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.017983 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012296 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004463 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005302 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007441 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.017302 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.019915 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004499 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.012566 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020121 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.005966 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009667 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004717 | | 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005544 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005544 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005544 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.005527 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005791 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005127 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004450 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.021547 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.010302 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005527 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005791 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004566 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005127 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | -0.004450 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.021547 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.010302 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.004566 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006767 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006767 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.005310 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.004914 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.004558 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.005636 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.007224 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.008409 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.008694 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008600 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.005310 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005636 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008600 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007224 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.008409 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008694 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.004914 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.004423 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.140831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140816 31.043175 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.823137759325320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9179 % Double Excitation Contribution (+/-): 0.1940 % / 0.8881 % ||T1||/||T2|| : 9.5612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703185 | | 3 2 | 1 1 | 4 | | 0.703185 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004220 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004666 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004220 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.004900 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004666 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.004900 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.004857 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.009211 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.006158 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011850 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007972 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004629 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007500 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.012426 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.004630 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.009126 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018557 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008503 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.006158 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011850 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004629 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.004857 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007972 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.009211 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004257 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007176 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004257 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008767 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007176 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005905 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.012299 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.015533 | | 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | 0.004229 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.007500 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.012426 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018557 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004630 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.009126 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008503 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005905 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012299 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.015533 | | 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.004229 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.007046 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004217 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007596 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004728 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017374 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004464 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015603 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.012858 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.020088 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.006139 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.009783 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.014409 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.018027 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004618 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005436 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012442 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004353 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005176 | | 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.004321 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004217 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007596 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004728 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.014409 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.018027 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012442 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004353 | | 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004321 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005176 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.007046 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015603 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017374 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004464 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.012858 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020088 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.006139 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.009783 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004618 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005436 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.005223 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.005442 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005287 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004679 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020180 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009968 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005223 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.005442 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004392 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004476 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005287 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004679 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020180 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009968 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004476 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004392 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006478 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006478 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.004320 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.005236 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.004503 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.005854 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.004204 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006223 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.007744 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.006704 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008467 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.005854 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004204 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008467 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.004320 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006223 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007744 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.006704 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.005236 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.004161 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.948420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8546071748 23.2550441820 2 0.9475743357 25.7848093169 3 0.9488608610 25.8198174506 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.109346304495546 @@ 5 2 -106.016379143568983 @@ 5 3 -106.015092618290893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3741 % Double Excitation Contribution : 4.6259 % ||T1||/||T2|| : 4.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.422167 | | 5 1 | 1 3 | 13 | | 0.868537 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.087808 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.100215 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047601 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.046786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8172 % Double Excitation Contribution : 4.1828 % ||T1||/||T2|| : 4.7862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.684020 | | 7 3 | 1 1 | 22 | | -0.684020 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078214 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195773 Printed all double excitations greater than 0.040904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5996 % Double Excitation Contribution : 5.4004 % ||T1||/||T2|| : 4.1854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.880239 | | 5 1 | 1 3 | 13 | | 0.389937 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.071445 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.048969 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.071445 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.097172 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.056120 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.048969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194525 Printed all double excitations greater than 0.046477 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.948861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854607 23.255048 2 0.947574 25.784807 3 0.948861 25.819823 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -106.015092401330676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3741 % Double Excitation Contribution : 4.6259 % ||T1||/||T2|| : 4.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.422167 | | 5 1 | 1 3 | 13 | | 0.868537 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.087808 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.100215 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047601 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.046786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8172 % Double Excitation Contribution : 4.1828 % ||T1||/||T2|| : 4.7862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.684020 | | 7 3 | 1 1 | 22 | | -0.684020 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078214 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195773 Printed all double excitations greater than 0.040904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5996 % Double Excitation Contribution : 5.4004 % ||T1||/||T2|| : 4.1854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.880239 | | 5 1 | 1 3 | 13 | | 0.389939 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.071445 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.048969 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.071445 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.097172 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.056120 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.048969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194525 Printed all double excitations greater than 0.046477 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.947574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854607 23.255037 2 0.947574 25.784813 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.016379014956826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3741 % Double Excitation Contribution : 4.6259 % ||T1||/||T2|| : 4.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.422167 | | 5 1 | 1 3 | 13 | | 0.868537 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.087808 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.100215 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047601 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.046786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8172 % Double Excitation Contribution : 4.1828 % ||T1||/||T2|| : 4.7862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.684020 | | 7 3 | 1 1 | 22 | | -0.684020 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078214 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195773 Printed all double excitations greater than 0.040904 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.854607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854604 23.254954 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.109349624207994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3880 % Double Excitation Contribution : 4.6120 % ||T1||/||T2|| : 4.5478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.422116 | | 5 1 | 1 3 | 13 | | 0.868642 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.087652 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.099996 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047564 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.046752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042951 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.915749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7781421282 21.1743244210 2 0.8802283285 23.9522312398 3 0.9165404757 24.9403350286 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.185811351072473 @@ 5 2 -106.083725150774313 @@ 5 3 -106.047413003582804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3726 % Double Excitation Contribution (+/-): 0.1175 % / 0.5099 % ||T1||/||T2|| : 12.5854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.565389 | | 1 5 | 2 2 | 31 | | -0.200311 | | 5 1 | 1 3 | 13 | | 0.781162 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.018142 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015917 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015917 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.016340 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016489 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2647 % Double Excitation Contribution (+/-): 0.1890 % / 0.5463 % ||T1||/||T2|| : 11.6190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.679197 | | 7 3 | 1 1 | 22 | | 0.679197 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.017279 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.017279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2658 % Double Excitation Contribution (+/-): 0.1586 % / 0.5755 % ||T1||/||T2|| : 11.6279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.689133 | | 7 3 | 1 1 | 22 | | -0.689133 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.017553 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.017553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017137 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.916540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.778143 21.174342 2 0.880229 23.952248 3 0.916541 24.940352 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -106.047412380815857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3726 % Double Excitation Contribution (+/-): 0.1175 % / 0.5099 % ||T1||/||T2|| : 12.5854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.565389 | | 1 5 | 2 2 | 31 | | -0.200311 | | 5 1 | 1 3 | 13 | | 0.781162 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.018142 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015917 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015917 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.016340 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016489 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2647 % Double Excitation Contribution (+/-): 0.1890 % / 0.5463 % ||T1||/||T2|| : 11.6190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.679197 | | 7 3 | 1 1 | 22 | | 0.679197 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.017279 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.017279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2658 % Double Excitation Contribution (+/-): 0.1586 % / 0.5755 % ||T1||/||T2|| : 11.6279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.689133 | | 7 3 | 1 1 | 22 | | -0.689133 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.017553 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.017553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017137 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.880229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.778129 21.173958 2 0.880222 23.952046 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.083731955274160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3732 % Double Excitation Contribution (+/-): 0.1173 % / 0.5095 % ||T1||/||T2|| : 12.5916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.565366 | | 1 5 | 2 2 | 31 | | -0.200301 | | 5 1 | 1 3 | 13 | | 0.781185 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.018129 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015903 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015903 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.016325 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016473 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2655 % Double Excitation Contribution (+/-): 0.1887 % / 0.5458 % ||T1||/||T2|| : 11.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.679197 | | 7 3 | 1 1 | 22 | | 0.679197 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.017265 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.017265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017141 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.778129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.778094 21.173024 Converged root to diff. 0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.185859145343045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3750 % Double Excitation Contribution (+/-): 0.1169 % / 0.5081 % ||T1||/||T2|| : 12.6099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.565311 | | 1 5 | 2 2 | 31 | | -0.200264 | | 5 1 | 1 3 | 13 | | 0.781249 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.018093 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015863 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015863 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.016278 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016429 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015811 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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= 1.189223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6704984712 18.2451915131 2 0.8504854644 23.1428867377 3 1.1879436324 32.3255905998 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.293455008055460 @@ 6 2 -106.113468014859166 @@ 6 3 -105.776009846938209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6299 % Double Excitation Contribution : 4.3701 % ||T1||/||T2|| : 4.6779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.964847 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049236 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.091416 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.061555 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043971 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059163 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.044256 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.045528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9994 % Double Excitation Contribution : 4.0006 % ||T1||/||T2|| : 4.8986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.975054 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042874 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.058708 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.060530 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043573 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071171 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.050378 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195959 Printed all double excitations greater than 0.040003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2120 % Double Excitation Contribution : 5.7880 % ||T1||/||T2|| : 4.0345 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 | 10 | | 0.965567 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067762 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.067262 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.085432 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.058880 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.051241 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.102502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194126 Printed all double excitations greater than 0.048116 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= 1.187944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670498 18.245165 2 0.850485 23.142879 3 1.187943 32.325586 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -105.776010026471354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6299 % Double Excitation Contribution : 4.3701 % ||T1||/||T2|| : 4.6779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.964847 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049236 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.091416 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.061555 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043971 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059163 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.044256 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.045528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9994 % Double Excitation Contribution : 4.0006 % ||T1||/||T2|| : 4.8986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.975054 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042874 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.058708 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.060530 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043573 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071171 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.050378 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195959 Printed all double excitations greater than 0.040003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2120 % Double Excitation Contribution : 5.7880 % ||T1||/||T2|| : 4.0345 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 | 10 | | 0.965567 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067762 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.067262 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.085432 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.058880 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.051241 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.102502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194126 Printed all double excitations greater than 0.048116 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670364 18.241540 2 0.850477 23.142647 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.113476829398408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6845 % Double Excitation Contribution : 4.3155 % ||T1||/||T2|| : 4.7087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.965126 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049102 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.090637 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.060950 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043840 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.058798 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.043778 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.045130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195637 Printed all double excitations greater than 0.041548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0434 % Double Excitation Contribution : 3.9566 % ||T1||/||T2|| : 4.9269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.975288 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042757 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.058225 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.059983 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043440 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070668 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.049992 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039783 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670309 18.240026 Converged root to diff. 0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -106.293644843002895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7093 % Double Excitation Contribution : 4.2907 % ||T1||/||T2|| : 4.7229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.965257 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049040 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.090290 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.060684 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043777 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.058625 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.043568 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.044947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041428 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 1.175383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6099519390 16.5976365609 2 0.8385243672 22.8174087260 3 1.1747388616 31.9662705084 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.354001540323509 @@ 6 2 -106.125429112069440 @@ 6 3 -105.789214617731275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0384 % Double Excitation Contribution (+/-): 0.1947 % / 0.7669 % ||T1||/||T2|| : 10.1483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.974881 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020776 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.032340 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023129 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026119 | | 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.019888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9727 % Double Excitation Contribution (+/-): 0.1609 % / 0.8663 % ||T1||/||T2|| : 9.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.986942 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021605 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.030786 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.030502 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021804 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021354 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3745 % Double Excitation Contribution (+/-): 0.3033 % / 1.3222 % ||T1||/||T2|| : 7.7795 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 | 10 | | 0.982468 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.027502 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.039601 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.028721 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.044775 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.031198 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026105 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.037582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025499 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= 1.174739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609951 16.597616 2 0.838524 22.817395 3 1.174738 31.966246 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -105.789215523567989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0384 % Double Excitation Contribution (+/-): 0.1947 % / 0.7669 % ||T1||/||T2|| : 10.1483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.974881 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020776 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.032340 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023129 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026120 | | 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.019888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9727 % Double Excitation Contribution (+/-): 0.1609 % / 0.8663 % ||T1||/||T2|| : 9.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.986942 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021605 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.030786 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.030502 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021804 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021354 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3745 % Double Excitation Contribution (+/-): 0.3033 % / 1.3222 % ||T1||/||T2|| : 7.7795 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 | 10 | | 0.982468 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.027502 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.039601 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.028721 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.044775 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.031198 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026105 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.037582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025499 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.838524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609849 16.594844 2 0.838510 22.817023 Converged root to diff. 0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.125443281145792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0495 % Double Excitation Contribution (+/-): 0.1923 % / 0.7582 % ||T1||/||T2|| : 10.2080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.974966 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020724 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.032067 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023067 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025946 | | 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.019724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9837 % Double Excitation Contribution (+/-): 0.1591 % / 0.8572 % ||T1||/||T2|| : 9.8687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.986988 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021553 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.030545 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.030243 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021743 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021169 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020163 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.609849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609799 16.593484 Converged root to diff. 0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -106.354154134286560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0560 % Double Excitation Contribution (+/-): 0.1910 % / 0.7531 % ||T1||/||T2|| : 10.2435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.975018 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020694 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.031898 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023026 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025855 | | 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.019621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019432 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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= 1.189223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6704984712 18.2451915131 2 0.8504854644 23.1428867377 3 1.1879436324 32.3255905998 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.293455008055460 @@ 7 2 -106.113468014859166 @@ 7 3 -105.776009846938194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6299 % Double Excitation Contribution : 4.3701 % ||T1||/||T2|| : 4.6779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.964847 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.043971 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.091416 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.061555 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049236 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059163 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.044256 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.045528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9994 % Double Excitation Contribution : 4.0006 % ||T1||/||T2|| : 4.8986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.975054 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043573 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.058708 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.060530 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042874 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071171 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.050378 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195959 Printed all double excitations greater than 0.040003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2120 % Double Excitation Contribution : 5.7880 % ||T1||/||T2|| : 4.0345 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 | 11 | | 0.965567 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067762 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.067262 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.085432 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.051241 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.058880 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.102502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194126 Printed all double excitations greater than 0.048116 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= 1.187944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670498 18.245165 2 0.850485 23.142879 3 1.187943 32.325586 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -105.776010026471340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6299 % Double Excitation Contribution : 4.3701 % ||T1||/||T2|| : 4.6779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.964847 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.043971 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.091416 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.061555 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049236 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059163 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.044256 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.045528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9994 % Double Excitation Contribution : 4.0006 % ||T1||/||T2|| : 4.8986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.975054 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043573 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.058708 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.060530 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042874 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071171 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.050378 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195959 Printed all double excitations greater than 0.040003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2120 % Double Excitation Contribution : 5.7880 % ||T1||/||T2|| : 4.0345 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 | 11 | | 0.965567 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067762 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.067262 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.085432 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.051241 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.058880 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.102502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194126 Printed all double excitations greater than 0.048116 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670364 18.241540 2 0.850477 23.142647 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.113476829398422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6845 % Double Excitation Contribution : 4.3155 % ||T1||/||T2|| : 4.7087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.965126 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.043840 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.090637 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.060950 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049102 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.058798 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.043778 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.045130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195637 Printed all double excitations greater than 0.041548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0434 % Double Excitation Contribution : 3.9566 % ||T1||/||T2|| : 4.9269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.975288 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043440 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.058225 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.059983 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042757 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070668 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.049992 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039783 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670309 18.240026 Converged root to diff. 0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -106.293644843002895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7093 % Double Excitation Contribution : 4.2907 % ||T1||/||T2|| : 4.7229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.965257 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.043777 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.090290 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.060684 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049040 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.058625 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.043568 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.044947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041428 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 1.175383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6099519390 16.5976365609 2 0.8385243672 22.8174087260 3 1.1747388616 31.9662705084 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.354001540323509 @@ 7 2 -106.125429112069455 @@ 7 3 -105.789214617731261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0384 % Double Excitation Contribution (+/-): 0.1947 % / 0.7669 % ||T1||/||T2|| : 10.1483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.974881 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023129 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.032340 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020776 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026119 | | 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.019888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9727 % Double Excitation Contribution (+/-): 0.1609 % / 0.8663 % ||T1||/||T2|| : 9.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.986942 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021804 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.030786 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.030502 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021605 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021354 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3745 % Double Excitation Contribution (+/-): 0.3033 % / 1.3222 % ||T1||/||T2|| : 7.7795 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 | 11 | | 0.982468 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.027502 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.039601 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.028721 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.044775 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026105 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.031198 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.037582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025499 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= 1.174739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609951 16.597616 2 0.838524 22.817395 3 1.174738 31.966246 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -105.789215523567975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0384 % Double Excitation Contribution (+/-): 0.1947 % / 0.7669 % ||T1||/||T2|| : 10.1483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.974881 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023129 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.032340 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020776 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026120 | | 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.019888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9727 % Double Excitation Contribution (+/-): 0.1609 % / 0.8663 % ||T1||/||T2|| : 9.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.986942 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021804 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.030786 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.030502 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021605 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021354 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3745 % Double Excitation Contribution (+/-): 0.3033 % / 1.3222 % ||T1||/||T2|| : 7.7795 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 | 11 | | 0.982468 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.027502 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.039601 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.028721 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.044775 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026105 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.031198 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.037582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025499 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.838524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609849 16.594844 2 0.838510 22.817023 Converged root to diff. 0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.125443281145806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0495 % Double Excitation Contribution (+/-): 0.1923 % / 0.7582 % ||T1||/||T2|| : 10.2080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.974966 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023067 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.032067 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020724 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025946 | | 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.019724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9837 % Double Excitation Contribution (+/-): 0.1591 % / 0.8572 % ||T1||/||T2|| : 9.8687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.986988 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021743 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.030545 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.030243 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021553 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021169 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020163 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.609849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609799 16.593484 Converged root to diff. 0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -106.354154134286560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0560 % Double Excitation Contribution (+/-): 0.1910 % / 0.7531 % ||T1||/||T2|| : 10.2435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.975018 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023026 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.031898 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020694 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025855 | | 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.019621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019432 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.437273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9473611000 25.7790068769 2 0.9484002444 25.8072834347 3 1.3551754041 36.8761985921 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.016592379321054 @@ 8 2 -106.015553234912701 @@ 8 3 -105.608778075222929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6921 % Double Excitation Contribution : 4.3079 % ||T1||/||T2|| : 4.7131 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 | 7 | | 0.683557 | | 7 2 | 1 1 | 4 | | 0.683557 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080504 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195645 Printed all double excitations greater than 0.041511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3304 % Double Excitation Contribution : 2.6696 % ||T1||/||T2|| : 6.0381 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 | 7 | | 0.687413 | | 7 2 | 1 1 | 4 | | -0.687413 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.036837 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.032835 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.036109 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.036109 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.036837 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.032835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197312 Printed all double excitations greater than 0.032678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0163 % Double Excitation Contribution : 99.9837 % ||T1||/||T2|| : 0.0128 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 | 7 | | 0.008642 | | 6 3 | 2 1 | 8 | | 0.002605 | | 7 2 | 1 1 | 4 | | -0.008642 | | 7 2 | 2 1 | 5 | | -0.002605 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.297279 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.539305 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.301263 | | 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.297279 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.539305 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.301263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.002553 Printed all double excitations greater than 0.199984 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= 1.355175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947400 25.780075 2 0.948381 25.806771 3 1.357152 36.929990 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= 1.357152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947400 25.780066 2 0.948382 25.806799 3 1.357110 36.928847 Converged root to diff. 0.000042 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -105.606843269169502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7165 % Double Excitation Contribution : 4.2835 % ||T1||/||T2|| : 4.7271 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 | 7 | | 0.683646 | | 7 2 | 1 1 | 4 | | 0.683646 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080062 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195670 Printed all double excitations greater than 0.041393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3392 % Double Excitation Contribution : 2.6608 % ||T1||/||T2|| : 6.0483 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 | 7 | | 0.687449 | | 7 2 | 1 1 | 4 | | -0.687449 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.036699 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.032710 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.036010 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.036010 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.036699 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.032710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197321 Printed all double excitations greater than 0.032624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0159 % Double Excitation Contribution : 99.9841 % ||T1||/||T2|| : 0.0126 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 | 7 | | 0.008484 | | 6 3 | 2 1 | 8 | | 0.002737 | | 7 2 | 1 1 | 4 | | -0.008484 | | 7 2 | 2 1 | 5 | | -0.002737 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.298809 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.537100 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.303507 | | 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.298809 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.537100 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.303507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.002522 Printed all double excitations greater than 0.199984 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.948382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947575 25.784820 2 0.948328 25.805324 Converged root to diff. 0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.015625226377040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8173 % Double Excitation Contribution : 4.1827 % ||T1||/||T2|| : 4.7862 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 | 7 | | 0.684018 | | 7 2 | 1 1 | 4 | | 0.684018 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078219 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195773 Printed all double excitations greater than 0.040903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3771 % Double Excitation Contribution : 2.6229 % ||T1||/||T2|| : 6.0931 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 | 7 | | 0.687592 | | 7 2 | 1 1 | 4 | | -0.687592 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.036098 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.035590 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.035590 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.036098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032391 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.947575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947575 25.784823 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 -106.016378624893790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8173 % Double Excitation Contribution : 4.1827 % ||T1||/||T2|| : 4.7862 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 | 7 | | 0.684018 | | 7 2 | 1 1 | 4 | | 0.684018 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078219 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195773 Printed all double excitations greater than 0.040903 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.288214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9166346727 24.9428982587 2 0.9408868663 25.6028340177 3 1.2153583042 33.0715817696 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.047318806605148 @@ 8 2 -106.023066612969799 @@ 8 3 -105.748595175049275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2554 % Double Excitation Contribution (+/-): 0.1615 % / 0.5830 % ||T1||/||T2|| : 11.5459 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 | 7 | | 0.689084 | | 7 2 | 1 1 | 4 | | 0.689084 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.017799 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.017799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6750 % Double Excitation Contribution (+/-): 0.2061 % / 1.1189 % ||T1||/||T2|| : 8.6298 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 | 7 | | 0.691529 | | 7 2 | 1 1 | 4 | | -0.691529 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.042617 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.042617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8023 % Double Excitation Contribution (+/-): 0.6083 % / 97.5895 % ||T1||/||T2|| : 0.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.110796 | | 8 1 | 1 3 | 3 | | -0.075451 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.669120 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.669120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.026850 Printed all double excitations greater than 0.198190 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= 1.215358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916612 24.942287 2 0.940925 25.603883 3 1.216776 33.110162 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= 1.216776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916614 24.942325 2 0.940926 25.603908 3 1.216750 33.109443 Converged root to diff. 0.000026 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -105.747203786751967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2575 % Double Excitation Contribution (+/-): 0.1609 % / 0.5816 % ||T1||/||T2|| : 11.5618 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 | 7 | | 0.689099 | | 7 2 | 1 1 | 4 | | 0.689099 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.017757 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.017757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6813 % Double Excitation Contribution (+/-): 0.2052 % / 1.1135 % ||T1||/||T2|| : 8.6506 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 | 7 | | 0.691554 | | 7 2 | 1 1 | 4 | | -0.691554 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.042431 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.042431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8131 % Double Excitation Contribution (+/-): 0.6073 % / 97.5796 % ||T1||/||T2|| : 0.1359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.111192 | | 8 1 | 1 3 | 3 | | -0.075571 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.668965 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.668965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.026930 Printed all double excitations greater than 0.198179 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.940926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916542 24.940378 2 0.941070 25.607807 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.941070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916542 24.940381 2 0.941070 25.607809 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 -106.022883786216042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2651 % Double Excitation Contribution (+/-): 0.1588 % / 0.5761 % ||T1||/||T2|| : 11.6221 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 | 7 | | 0.689136 | | 7 2 | 1 1 | 4 | | 0.689136 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.017573 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.017573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7033 % Double Excitation Contribution (+/-): 0.2024 % / 1.0943 % ||T1||/||T2|| : 8.7246 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 | 7 | | 0.691639 | | 7 2 | 1 1 | 4 | | -0.691639 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041731 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022775 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.916542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916540 24.940324 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -106.047413392325694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2657 % Double Excitation Contribution (+/-): 0.1586 % / 0.5756 % ||T1||/||T2|| : 11.6269 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 | 7 | | 0.689138 | | 7 2 | 1 1 | 4 | | 0.689138 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.017560 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.017560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017138 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.7278807944 Total MP2 energy: -106.9446979852 Total CC2 energy: -106.9453469895 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8758057 | 23.83189 | 192217.132 | 97.56 | | ^1Ag | 2 | 0.9700956 | 26.39764 | 212911.373 | 96.88 | | ^1Ag | 3 | 1.0939232 | 29.76717 | 240088.397 | 97.19 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7689595 | 20.92445 | 168767.106 | 99.62 | | ^3Ag | 2 | 0.9485455 | 25.81124 | 208181.672 | 98.77 | | ^3Ag | 3 | 1.0115688 | 27.52619 | 222013.688 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6930564 | 18.85902 | 152108.302 | 97.53 | | ^1B3u | 2 | 0.8842612 | 24.06197 | 194072.900 | 97.53 | | ^1B3u | 3 | 1.2613877 | 34.32410 | 276842.587 | 97.36 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5888851 | 16.02438 | 129245.338 | 99.45 | | ^3B3u | 2 | 0.8566181 | 23.30976 | 188005.944 | 99.28 | | ^3B3u | 3 | 1.2451287 | 33.88168 | 273274.160 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6930564 | 18.85902 | 152108.302 | 97.53 | | ^1B2u | 2 | 0.8842612 | 24.06197 | 194072.900 | 97.53 | | ^1B2u | 3 | 1.2613877 | 34.32410 | 276842.587 | 97.36 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5888851 | 16.02438 | 129245.338 | 99.45 | | ^3B2u | 2 | 0.8566181 | 23.30976 | 188005.944 | 99.28 | | ^3B2u | 3 | 1.2451287 | 33.88168 | 273274.160 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1718692 | 31.88818 | 257195.552 | 98.03 | | ^1B1g | 2 | 1.1779008 | 32.05231 | 258519.334 | 98.11 | | ^1B1g | 3 | 1.7743809 | 48.28336 | 389431.587 | 97.33 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1516112 | 31.33693 | 252749.439 | 99.45 | | ^3B1g | 2 | 1.1795212 | 32.09640 | 258874.968 | 99.39 | | ^3B1g | 3 | 1.7579172 | 47.83536 | 385818.234 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8605131 | 23.41575 | 188860.801 | 97.37 | | ^1B1u | 2 | 0.9503470 | 25.86026 | 208577.063 | 96.69 | | ^1B1u | 3 | 0.9553187 | 25.99554 | 209668.220 | 97.95 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7792942 | 21.20567 | 171035.298 | 99.62 | | ^3B1u | 2 | 0.8836502 | 24.04534 | 193938.796 | 99.50 | | ^3B1u | 3 | 0.9186558 | 24.99790 | 201621.650 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6733463 | 18.32269 | 147782.435 | 97.40 | | ^1B2g | 2 | 0.8550501 | 23.26710 | 187661.801 | 97.78 | | ^1B2g | 3 | 1.1978164 | 32.59424 | 262890.316 | 96.95 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6112345 | 16.63254 | 134150.465 | 99.36 | | ^3B2g | 2 | 0.8424850 | 22.92518 | 184904.086 | 99.38 | | ^3B2g | 3 | 1.1826028 | 32.18026 | 259551.315 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6733463 | 18.32269 | 147782.435 | 97.40 | | ^1B3g | 2 | 0.8550501 | 23.26710 | 187661.801 | 97.78 | | ^1B3g | 3 | 1.1978164 | 32.59424 | 262890.316 | 96.95 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6112345 | 16.63254 | 134150.465 | 99.36 | | ^3B3g | 2 | 0.8424850 | 22.92518 | 184904.086 | 99.38 | | ^3B3g | 3 | 1.1826028 | 32.18026 | 259551.315 | 99.06 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9511734 | 25.88274 | 208758.419 | 98.27 | | ^1Au | 2 | 0.9553189 | 25.99555 | 209668.260 | 97.95 | | ^1Au | 3 | 1.6890707 | 45.96195 | 370708.162 | 96.92 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9186557 | 24.99789 | 201621.609 | 99.49 | | ^3Au | 2 | 0.9500908 | 25.85328 | 208520.817 | 99.34 | | ^3Au | 3 | 1.6514248 | 44.93755 | 362445.840 | 99.10 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.0695412878 2 ^1Ag -105.9752513872 3 ^1Ag -105.8514237525 1 ^3Ag -106.1763874698 2 ^3Ag -105.9968014894 3 ^3Ag -105.9337781881 1 ^1B3u -106.2522905637 2 ^1B3u -106.0610857861 3 ^1B3u -105.6839593387 1 ^3B3u -106.3564618945 2 ^3B3u -106.0887288705 3 ^3B3u -105.7002182883 1 ^1B2u -106.2522905637 2 ^1B2u -106.0610857861 3 ^1B2u -105.6839593387 1 ^3B2u -106.3564618945 2 ^3B2u -106.0887288705 3 ^3B2u -105.7002182883 1 ^1B1g -105.7734778162 2 ^1B1g -105.7674462245 3 ^1B1g -105.1709661026 1 ^3B1g -105.7937358012 2 ^3B1g -105.7658258377 3 ^3B1g -105.1874297534 1 ^1B1u -106.0848338578 2 ^1B1u -105.9949999544 3 ^1B1u -105.9900282806 1 ^3B1u -106.1660528245 2 ^3B1u -106.0616968082 3 ^3B1u -106.0266911508 1 ^1B2g -106.2720006671 2 ^1B2g -106.0902969038 3 ^1B2g -105.7475305661 1 ^3B2g -106.3341124921 2 ^3B2g -106.1028619780 3 ^3B2g -105.7627441744 1 ^1B3g -106.2720006671 2 ^1B3g -106.0902969038 3 ^1B3g -105.7475305661 1 ^3B3g -106.3341124921 2 ^3B3g -106.1028619780 3 ^3B3g -105.7627441744 1 ^1Au -105.9941736357 2 ^1Au -105.9900280961 3 ^1Au -105.2562763049 1 ^3Au -106.0266913368 2 ^3Au -105.9952562293 3 ^3Au -105.2939222141 Total SCF energy: -106.7278807944 Total RSTAR energy: -106.9453469895 Total CCSD energy: -106.9598651639 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8703207 | 23.68263 | 191013.305 | 96.29 | | ^1Ag | 2 | 0.9653606 | 26.26880 | 211872.156 | 95.73 | | ^1Ag | 3 | 1.0845424 | 29.51190 | 238029.546 | 95.75 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7673593 | 20.88091 | 168415.891 | 99.44 | | ^3Ag | 2 | 0.9463706 | 25.75205 | 207704.339 | 98.54 | | ^3Ag | 3 | 1.0053151 | 27.35601 | 220641.155 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6880821 | 18.72367 | 151016.556 | 96.17 | | ^1B3u | 2 | 0.8762123 | 23.84295 | 192306.361 | 96.20 | | ^1B3u | 3 | 1.2511748 | 34.04620 | 274601.123 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5871287 | 15.97658 | 128859.851 | 99.25 | | ^3B3u | 2 | 0.8495237 | 23.11672 | 186448.905 | 98.96 | | ^3B3u | 3 | 1.2364652 | 33.64593 | 271372.738 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6880821 | 18.72367 | 151016.556 | 96.17 | | ^1B2u | 2 | 0.8762123 | 23.84295 | 192306.361 | 96.20 | | ^1B2u | 3 | 1.2511748 | 34.04620 | 274601.123 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5871287 | 15.97658 | 128859.851 | 99.25 | | ^3B2u | 2 | 0.8495237 | 23.11672 | 186448.905 | 98.96 | | ^3B2u | 3 | 1.2364652 | 33.64593 | 271372.738 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1614057 | 31.60346 | 254899.079 | 96.68 | | ^1B1g | 2 | 1.1659537 | 31.72721 | 255897.247 | 96.55 | | ^1B1g | 3 | 1.2933042 | 35.19260 | 283847.468 | 0.58 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1414054 | 31.05922 | 250509.537 | 99.07 | | ^3B1g | 2 | 1.1676664 | 31.77382 | 256273.148 | 98.97 | | ^3B1g | 3 | 1.2658099 | 34.44444 | 277813.158 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8544432 | 23.25058 | 187528.610 | 95.89 | | ^1B1u | 2 | 0.9481937 | 25.80166 | 208104.469 | 95.47 | | ^1B1u | 3 | 0.9484200 | 25.80782 | 208154.135 | 96.49 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7769621 | 21.14221 | 170523.472 | 99.45 | | ^3B1u | 2 | 0.8794300 | 23.93051 | 193012.573 | 99.35 | | ^3B1u | 3 | 0.9157486 | 24.91879 | 200983.579 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6690963 | 18.20704 | 146849.666 | 96.21 | | ^1B2g | 2 | 0.8496181 | 23.11929 | 186469.629 | 96.48 | | ^1B2g | 3 | 1.1892232 | 32.36041 | 261004.328 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6087599 | 16.56520 | 133607.363 | 99.16 | | ^3B2g | 2 | 0.8376283 | 22.79303 | 183838.168 | 99.09 | | ^3B2g | 3 | 1.1753835 | 31.98381 | 257966.855 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6690963 | 18.20704 | 146849.666 | 96.21 | | ^1B3g | 2 | 0.8496181 | 23.11929 | 186469.629 | 96.48 | | ^1B3g | 3 | 1.1892232 | 32.36041 | 261004.328 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6087599 | 16.56520 | 133607.363 | 99.16 | | ^3B3g | 2 | 0.8376283 | 22.79303 | 183838.168 | 99.09 | | ^3B3g | 3 | 1.1753835 | 31.98381 | 257966.855 | 98.67 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9481264 | 25.79983 | 208089.692 | 97.67 | | ^1Au | 2 | 0.9484200 | 25.80782 | 208154.135 | 96.49 | | ^1Au | 3 | 1.4372726 | 39.11018 | 315444.872 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9157481 | 24.91877 | 200983.473 | 99.35 | | ^3Au | 2 | 0.9422040 | 25.63867 | 206789.866 | 98.93 | | ^3Au | 3 | 1.2882141 | 35.05409 | 282730.305 | 2.49 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.0895445024 2 ^1Ag -105.9945045830 3 ^1Ag -105.8753227411 1 ^3Ag -106.1925058953 2 ^3Ag -106.0134945544 3 ^3Ag -105.9545500808 1 ^1B3u -106.2717831010 2 ^1B3u -106.0836529055 3 ^1B3u -105.7086903774 1 ^3B3u -106.3727364750 2 ^3B3u -106.1103414353 3 ^3B3u -105.7233999782 1 ^1B2u -106.2717831010 2 ^1B2u -106.0836529055 3 ^1B2u -105.7086903774 1 ^3B2u -106.3727364750 2 ^3B2u -106.1103414353 3 ^3B2u -105.7233999782 1 ^1B1g -105.7984594931 2 ^1B1g -105.7939115071 3 ^1B1g -105.6665609268 1 ^3B1g -105.8184597191 2 ^3B1g -105.7921987752 3 ^3B1g -105.6940552688 1 ^1B1u -106.1054219380 2 ^1B1u -106.0116714262 3 ^1B1u -106.0114451300 1 ^3B1u -106.1829030489 2 ^3B1u -106.0804351657 3 ^3B1u -106.0441165877 1 ^1B2g -106.2907688466 2 ^1B2g -106.1102470141 3 ^1B2g -105.7706419330 1 ^3B2g -106.3511052219 2 ^3B2g -106.1222368295 3 ^3B2g -105.7844816795 1 ^1B3g -106.2907688466 2 ^1B3g -106.1102470141 3 ^1B3g -105.7706419330 1 ^3B3g -106.3511052219 2 ^3B3g -106.1222368295 3 ^3B3g -105.7844816795 1 ^1Au -106.0117387551 2 ^1Au -106.0114451305 3 ^1Au -105.5225925580 1 ^3Au -106.0441170739 2 ^3Au -106.0176611985 3 ^3Au -105.6716510980 Total SCF energy: -106.7278807944 Total RSTAR energy: -106.9598651639 Total CC3 energy: -106.9639534793 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8710287 | 23.70190 | 191168.691 | 95.80 | | ^1Ag | 2 | 0.9658825 | 26.28300 | 211986.702 | 94.95 | | ^1Ag | 3 | 1.0843078 | 29.50552 | 237978.050 | 94.93 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7685573 | 20.91351 | 168678.828 | 99.38 | | ^3Ag | 2 | 0.9472689 | 25.77650 | 207901.502 | 98.23 | | ^3Ag | 3 | 1.0058712 | 27.37115 | 220763.217 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6887384 | 18.74152 | 151160.602 | 95.70 | | ^1B3u | 2 | 0.8771485 | 23.86843 | 192511.847 | 95.68 | | ^1B3u | 3 | 1.2496568 | 34.00489 | 274267.961 | 94.47 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5882273 | 16.00648 | 129100.974 | 99.17 | | ^3B3u | 2 | 0.8505443 | 23.14449 | 186672.896 | 98.82 | | ^3B3u | 3 | 1.2354013 | 33.61698 | 271139.243 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6887384 | 18.74152 | 151160.602 | 95.70 | | ^1B2u | 2 | 0.8771485 | 23.86843 | 192511.847 | 95.68 | | ^1B2u | 3 | 1.2496568 | 34.00489 | 274267.961 | 94.47 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5882273 | 16.00648 | 129100.974 | 99.17 | | ^3B2u | 2 | 0.8505443 | 23.14449 | 186672.896 | 98.82 | | ^3B2u | 3 | 1.2354013 | 33.61698 | 271139.243 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1605362 | 31.57980 | 254708.245 | 96.17 | | ^1B1g | 2 | 1.1651956 | 31.70658 | 255730.865 | 95.99 | | ^1B1g | 3 | 1.2219774 | 33.25170 | 268193.026 | 0.44 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1408157 | 31.04317 | 250380.107 | 98.92 | | ^3B1g | 2 | 1.1667435 | 31.74870 | 256070.589 | 98.78 | | ^3B1g | 3 | 1.1940634 | 32.49212 | 262066.624 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8546039 | 23.25495 | 187563.864 | 95.39 | | ^1B1u | 2 | 0.9475745 | 25.78481 | 207968.554 | 95.82 | | ^1B1u | 3 | 0.9488611 | 25.81982 | 208250.933 | 94.60 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7780943 | 21.17302 | 170771.966 | 99.38 | | ^3B1u | 2 | 0.8802215 | 23.95205 | 193186.293 | 99.27 | | ^3B1u | 3 | 0.9165411 | 24.94035 | 201157.518 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6703086 | 18.24003 | 147115.739 | 95.71 | | ^1B2g | 2 | 0.8504766 | 23.14265 | 186658.047 | 96.04 | | ^1B2g | 3 | 1.1879435 | 32.32559 | 260723.449 | 94.21 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6097993 | 16.59348 | 133835.485 | 99.06 | | ^3B2g | 2 | 0.8385102 | 22.81702 | 184031.715 | 98.98 | | ^3B2g | 3 | 1.1747380 | 31.96625 | 257825.177 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6703086 | 18.24003 | 147115.739 | 95.71 | | ^1B3g | 2 | 0.8504766 | 23.14265 | 186658.047 | 96.04 | | ^1B3g | 3 | 1.1879435 | 32.32559 | 260723.449 | 94.21 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6097993 | 16.59348 | 133835.485 | 99.06 | | ^3B3g | 2 | 0.8385102 | 22.81702 | 184031.715 | 98.98 | | ^3B3g | 3 | 1.1747380 | 31.96625 | 257825.177 | 98.37 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9475749 | 25.78482 | 207968.640 | 95.82 | | ^1Au | 2 | 0.9483283 | 25.80532 | 208133.992 | 97.38 | | ^1Au | 3 | 1.3571102 | 36.92885 | 297851.260 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9165401 | 24.94032 | 201157.296 | 99.27 | | ^3Au | 2 | 0.9410697 | 25.60781 | 206540.922 | 98.70 | | ^3Au | 3 | 1.2167497 | 33.10944 | 267045.688 | 1.81 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.0929248250 2 ^1Ag -105.9980709848 3 ^1Ag -105.8796456925 1 ^3Ag -106.1953961798 2 ^3Ag -106.0166845301 3 ^3Ag -105.9580822426 1 ^1B3u -106.2752150943 2 ^1B3u -106.0868049549 3 ^1B3u -105.7142966900 1 ^3B3u -106.3757261546 2 ^3B3u -106.1134091736 3 ^3B3u -105.7285521759 1 ^1B2u -106.2752150943 2 ^1B2u -106.0868049549 3 ^1B2u -105.7142966900 1 ^3B2u -106.3757261546 2 ^3B2u -106.1134091736 3 ^3B2u -105.7285521759 1 ^1B1g -105.8034173134 2 ^1B1g -105.7987579126 3 ^1B1g -105.7419761279 1 ^3B1g -105.8231377593 2 ^3B1g -105.7972100150 3 ^3B1g -105.7698900717 1 ^1B1u -106.1093496242 2 ^1B1u -106.0163790150 3 ^1B1u -106.0150924013 1 ^3B1u -106.1858591453 2 ^3B1u -106.0837319553 3 ^3B1u -106.0474123808 1 ^1B2g -106.2936448430 2 ^1B2g -106.1134768294 3 ^1B2g -105.7760100265 1 ^3B2g -106.3541541343 2 ^3B2g -106.1254432811 3 ^3B2g -105.7892155236 1 ^1B3g -106.2936448430 2 ^1B3g -106.1134768294 3 ^1B3g -105.7760100265 1 ^3B3g -106.3541541343 2 ^3B3g -106.1254432811 3 ^3B3g -105.7892155236 1 ^1Au -106.0163786249 2 ^1Au -106.0156252264 3 ^1Au -105.6068432692 1 ^3Au -106.0474133923 2 ^3Au -106.0228837862 3 ^3Au -105.7472037868 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1130.457 225.992 Date and time (Linux) : Wed Oct 9 08:29:34 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 51 seconds Total wall time used in DALTON: 3 minutes 46 seconds Date and time (Linux) : Wed Oct 9 08:29:34 2019 Host name : nazare078.cluster