************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:05:09 2019 Host name : nazare014.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.400 ******************************************************************* *********** 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 0.70000000 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 0.7000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000 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: 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.842835 0.000000 1.000000 0.000000 IC 3.842835 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 131512.03 MHz ( 4.386769 cm-1) @ Nuclear repulsion energy : 35.000000000000 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: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.872666 -1.439216 -0.347950 Huckel EHT eigenvalues for symmetry : 2 -0.730317 Huckel EHT eigenvalues for symmetry : 3 -0.730317 Huckel EHT eigenvalues for symmetry : 5 -15.739831 -0.777219 -0.100718 Huckel EHT eigenvalues for symmetry : 6 -0.287083 Huckel EHT eigenvalues for symmetry : 7 -0.287083 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:05:09 2019 Host name : nazare014.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 -Implicit frozen core calculation -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 -107.262865358 4.11D+00 -1.07D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.973733 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -107.976032280 8.42D-01 -7.13D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.940485 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.006242773 1.57D-01 -3.02D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950665 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.008230839 2.44D-02 -1.99D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950823 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.008288835 2.46D-03 -5.80D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950894 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.008289526 2.81D-04 -6.91D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950897 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.008289533 1.49D-05 -7.71D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950898 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.008289533 5.45D-07 -1.53D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 8 iterations ! @ Converged SCF energy, gradient: -108.008289533457 5.45D-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 -15.65442868 -1.67820284 -0.64565572 0.72333389 0.88116573 1.68491468 2.92664094 3.83494146 2 B3u -0.83300527 0.72725871 2.38496280 3 B2u -0.83300527 0.72725871 2.38496280 4 B1g 1.68491468 5 B1u -15.59151555 -0.64021143 0.62866736 1.55510092 2.27633598 2.60190994 4.72602132 6.26781790 6 B2g 0.39737260 1.20160069 3.58181334 7 B3g 0.39737260 1.20160069 3.58181334 8 Au 2.60190994 E(LUMO) : 0.39737260 au (symmetry 6) - E(HOMO) : -0.64021143 au (symmetry 5) ------------------------------------------ gap : 1.03758403 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.008289533457 @ Nuclear repulsion: 35.000000000000 @ Electronic energy: -143.008289533457 @ Final gradient norm: 0.000000544729 Date and time (Linux) : Wed Oct 9 09:05:09 2019 Host name : nazare014.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 0.7023 -0.1037 0.0459 -0.1314 -0.2871 -0.0000 0.5888 2 N :s 0.0023 0.5675 0.2656 -0.4790 -1.2936 -0.0000 1.2318 3 N :s 0.0022 -0.2003 0.2102 0.1524 1.8617 0.0000 -1.3124 4 N :pz -0.0098 -0.4579 0.7061 0.5094 -0.4162 -0.0000 0.0167 5 N :pz 0.0043 0.1935 -0.1360 -1.5955 0.1664 -0.0000 0.9326 6 N :dxx -0.0021 -0.0086 0.0079 -0.0102 -0.1152 -0.2937 0.4184 7 N :dyy -0.0021 -0.0086 0.0079 -0.0102 -0.1152 0.2937 0.4184 8 N :dzz 0.0016 0.0381 -0.0367 0.0135 -0.2345 0.0000 -0.4683 Orbital 8 1 N :s 0.8481 2 N :s 3.9486 3 N :s -1.6146 4 N :pz 0.3570 5 N :pz 0.1235 6 N :dxx -0.3781 7 N :dyy -0.3781 8 N :dzz -1.0369 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6913 0.7468 0.6232 2 N :px -0.1680 -0.9580 -0.4184 3 N :dxz -0.0532 -0.0761 0.6878 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6913 0.7468 0.6232 2 N :py -0.1680 -0.9580 -0.4184 3 N :dyz -0.0532 -0.0761 0.6878 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.5874 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7137 -0.0102 -0.0251 -0.5803 -0.1477 -0.0000 -0.1297 2 N :s 0.0187 0.5464 0.2678 -2.1154 -0.9629 -0.0000 1.2234 3 N :s -0.0032 0.0019 12.2898 16.8249 10.7505 0.0000 11.1279 4 N :pz -0.0098 0.3854 0.1357 -0.8351 0.2481 -0.0000 -0.2315 5 N :pz 0.0027 0.0190 -4.8662 -4.3534 -3.5001 -0.0000 -3.2207 6 N :dxx -0.0016 0.0050 -0.0280 -0.0826 -0.2920 -0.4763 -0.8017 7 N :dyy -0.0016 0.0050 -0.0280 -0.0826 -0.2920 0.4763 -0.8017 8 N :dzz 0.0003 -0.0012 0.0272 -0.1237 0.3303 0.0000 -0.5274 Orbital 8 1 N :s 1.8924 2 N :s 6.3332 3 N :s -4.4079 4 N :pz -3.4457 5 N :pz 1.6240 6 N :dxx -0.2112 7 N :dyy -0.2112 8 N :dzz 0.6382 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.5042 -1.0175 -1.8200 2 N :px 1.0155 1.9175 0.1080 3 N :dxz -0.0055 -0.3012 1.5287 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.5042 -1.0175 -1.8200 2 N :py 1.0155 1.9175 0.1080 3 N :dyz -0.0055 -0.3012 1.5287 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.9526 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:05:09 2019 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6544 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.5915 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -108.2350851270529830 Iter. 1: Coupled cluster CC2 energy : -108.2350799046072893 Iter. 2: Coupled cluster CC2 energy : -108.2358480617331082 Iter. 3: Coupled cluster CC2 energy : -108.2358832027816788 Iter. 4: Coupled cluster CC2 energy : -108.2358789096045086 Iter. 5: Coupled cluster CC2 energy : -108.2358788811081780 Iter. 6: Coupled cluster CC2 energy : -108.2358789078339782 Iter. 7: Coupled cluster CC2 energy : -108.2358789073316814 CC2 energy converged to within 0.10D-07 is -108.235878907332 Final 2-norm of the CC vector function: 7.04919488D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.0082895335 Total MP2 energy: -108.2350851271 Total CC2 energy: -108.2358789073 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9097015499 24.7542383912 2 0.9774834913 26.5986788402 3 1.1037746864 30.0352370740 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.326177357414409 @@ 1 2 -107.258395416047733 @@ 1 3 -107.132104220890014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3182 % Double Excitation Contribution : 2.6818 % ||T1||/||T2|| : 6.0240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.264039 | | 5 5 | 1 1 | 15 | | 0.922762 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.040900 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.035659 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.044346 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.055625 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.035505 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.055625 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.035505 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.039257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197300 Printed all double excitations greater than 0.032753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3467 % Double Excitation Contribution : 3.6533 % ||T1||/||T2|| : 5.1354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.920251 | | 5 5 | 1 1 | 15 | | -0.290080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.043211 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.048820 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.048820 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.070745 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.040405 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.070745 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.040405 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.043089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7223 % Double Excitation Contribution : 3.2777 % ||T1||/||T2|| : 5.4323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.946257 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.039880 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.039880 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.062094 | | 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.039552 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.062094 | | 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.039552 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.042154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.196695 Printed all double excitations greater than 0.036209 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8103688574 22.0512583318 2 0.9597501098 26.1161289833 3 1.0143673044 27.6023384501 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.425510049883400 @@ 1 2 -107.276128797533346 @@ 1 3 -107.221511602930889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5674 % Double Excitation Contribution (+/-): 0.1231 % / 0.3095 % ||T1||/||T2|| : 15.1717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.481684 | | 1 1 | 2 2 | 7 | | -0.213332 | | 5 5 | 1 1 | 15 | | 0.839954 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.017074 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.017074 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.013859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199567 Printed all double excitations greater than 0.013154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7311 % Double Excitation Contribution (+/-): 0.3951 % / 0.8739 % ||T1||/||T2|| : 8.8208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.865701 | | 1 1 | 2 2 | 7 | | 0.216725 | | 5 5 | 1 1 | 15 | | -0.419283 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.024367 | | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.025184 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.025184 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026282 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026282 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.034058 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.034058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8911 % Double Excitation Contribution (+/-): 0.3929 % / 0.7160 % ||T1||/||T2|| : 9.4434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.835920 | | 2 2 | 1 1 | 11 | | -0.301447 | | 3 3 | 1 1 | 13 | | -0.301447 | | 5 5 | 1 1 | 15 | | 0.298299 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 271 | -0.021479 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 363 | -0.021479 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021318 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021318 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.028340 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.028340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021061 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6573837062 17.8883206024 2 0.9341017257 25.4182009479 3 1.1747269666 31.9659468308 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.578495201145131 @@ 2 2 -107.301777181678261 @@ 2 3 -107.061151940701009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9592 % Double Excitation Contribution : 3.0408 % ||T1||/||T2|| : 5.6468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.975686 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.084744 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.040987 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.065453 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039549 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.045629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3008 % Double Excitation Contribution : 2.6992 % ||T1||/||T2|| : 6.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.980961 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.052968 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.036890 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042840 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.058764 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.036720 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.059611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197282 Printed all double excitations greater than 0.032859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6228 % Double Excitation Contribution : 2.3772 % ||T1||/||T2|| : 6.4083 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 | 5 | | 0.982699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.046114 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.049632 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.054529 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.057544 | | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.032672 | | 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | -0.030931 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.031702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030836 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5501324096 14.9698643648 2 0.9054921060 24.6396935946 3 1.1519224479 31.3454043112 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.685746497701473 @@ 2 2 -107.330386801364341 @@ 2 3 -107.083956459384297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3267 % Double Excitation Contribution (+/-): 0.1723 % / 0.5009 % ||T1||/||T2|| : 12.1463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.982554 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020429 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017698 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.020584 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.029679 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018617 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2146 % Double Excitation Contribution (+/-): 0.2214 % / 0.5640 % ||T1||/||T2|| : 11.2392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.987040 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.021448 | | 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.019199 | | 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.017885 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.020602 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.028914 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.029090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3696 % Double Excitation Contribution (+/-): 0.1461 % / 0.4843 % ||T1||/||T2|| : 12.5551 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 | 5 | | 0.982936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | 0.018266 | | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.022822 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.024324 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.019009 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.023436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015879 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6573837062 17.8883206024 2 0.9341017257 25.4182009479 3 1.1747269666 31.9659468308 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.578495201145131 @@ 3 2 -107.301777181678261 @@ 3 3 -107.061151940701009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9592 % Double Excitation Contribution : 3.0408 % ||T1||/||T2|| : 5.6468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.975686 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.065453 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039549 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.084744 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.040987 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.045629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3008 % Double Excitation Contribution : 2.6992 % ||T1||/||T2|| : 6.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.980961 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.052968 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.036720 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042840 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.059611 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.036890 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.058764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197282 Printed all double excitations greater than 0.032859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6228 % Double Excitation Contribution : 2.3772 % ||T1||/||T2|| : 6.4083 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 | 6 | | 0.982699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.054529 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.046114 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.057544 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.049632 | | 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | -0.030931 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.032672 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.031702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030836 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5501324096 14.9698643648 2 0.9054921060 24.6396935946 3 1.1519224479 31.3454043112 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.685746497701459 @@ 3 2 -107.330386801364341 @@ 3 3 -107.083956459384297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3267 % Double Excitation Contribution (+/-): 0.1723 % / 0.5009 % ||T1||/||T2|| : 12.1463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.982554 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.029679 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018617 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020429 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017698 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020668 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.020584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2146 % Double Excitation Contribution (+/-): 0.2214 % / 0.5640 % ||T1||/||T2|| : 11.2392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.987040 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.021448 | | 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.019199 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.020602 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.029090 | | 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.017885 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.028914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3696 % Double Excitation Contribution (+/-): 0.1461 % / 0.4843 % ||T1||/||T2|| : 12.5551 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 | 6 | | 0.982936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.019009 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.022822 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.023436 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.024324 | | 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | -0.018266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015879 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.148 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1251657834 30.6173184332 2 1.1293691637 30.7316982276 3 1.7873896240 48.6373457904 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.110713123888615 @@ 4 2 -107.106509743659231 @@ 4 3 -106.448489283376006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.6173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1207 % Double Excitation Contribution : 1.8793 % ||T1||/||T2|| : 7.2257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.700423 | | 3 2 | 1 1 | 3 | | 0.700423 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.032600 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.029532 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.032600 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.029532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2236 % Double Excitation Contribution : 1.7764 % ||T1||/||T2|| : 7.4360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.700798 | | 3 2 | 1 1 | 3 | | 0.700798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.027928 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.027928 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.027928 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.027928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6408 % Double Excitation Contribution : 4.3592 % ||T1||/||T2|| : 4.6840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.975771 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.140406 | | 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.055824 | | 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.055824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041757 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.889 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1018983605 29.9841796475 2 1.1307251458 30.7685963793 3 1.7717121332 48.2107395673 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.133980546846743 @@ 4 2 -107.105153761493867 @@ 4 3 -106.464166774083083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4975 % Double Excitation Contribution (+/-): 0.1127 % / 0.3898 % ||T1||/||T2|| : 14.0715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.705263 | | 3 2 | 1 1 | 3 | | 0.705263 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004101 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.003301 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.003961 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004101 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.003301 | | 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003556 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003119 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003556 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.003961 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.003119 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.004206 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007418 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005428 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009314 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005026 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003639 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.005798 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.008948 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.004712 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009542 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.003524 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005428 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.009314 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003639 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.004206 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.005026 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007418 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004338 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006276 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004338 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008658 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006276 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.005032 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.007944 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.010216 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.005798 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.008948 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.009542 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.004712 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.003524 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.005032 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.007944 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.010216 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004132 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005232 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.003887 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.013030 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003471 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003683 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.008123 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.009194 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003201 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.011501 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005580 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003043 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.007983 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.006907 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.010320 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003347 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.003980 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004442 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005757 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005580 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.003347 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.003980 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004132 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.005232 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.003887 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.008123 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.009194 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.013030 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.003043 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.007983 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003201 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.006907 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.010320 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004442 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005757 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003471 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.011501 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003683 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.003529 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.003150 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008515 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.003486 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.003529 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003326 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.002843 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.002911 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.003150 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008515 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.003486 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.002843 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.002911 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003326 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003876 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003876 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.003810 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.007573 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005182 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.009556 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006393 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.002899 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.003908 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007087 | | 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | 0.002928 | | 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | -0.002971 | | 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.003155 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.002899 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.003810 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.007573 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005182 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.003908 | | 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | 0.002928 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007087 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.009556 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006393 | | 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.002971 | | 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.003155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.002835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4399 % Double Excitation Contribution (+/-): 0.1148 % / 0.4453 % ||T1||/||T2|| : 13.3244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.705123 | | 3 2 | 1 1 | 3 | | -0.705123 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.015609 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.015609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2890 % Double Excitation Contribution (+/-): 0.1891 % / 0.5219 % ||T1||/||T2|| : 11.8176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.992635 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | -0.019151 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | -0.019151 | | 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.027379 | | 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.017322 | | 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.027379 | | 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.019897 | | 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.017322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.016864 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7848358208 21.3564690611 2 0.8679557304 23.6182768567 3 0.9297511673 25.2998162320 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.451043086545994 @@ 5 2 -107.367923176947642 @@ 5 3 -107.306127740070110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1427 % Double Excitation Contribution : 1.8573 % ||T1||/||T2|| : 7.2693 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 | 13 | | 0.692868 | | 7 3 | 1 1 | 16 | | -0.692868 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.028107 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.028107 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.036083 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.036083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198134 Printed all double excitations greater than 0.027256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1857 % Double Excitation Contribution : 2.8143 % ||T1||/||T2|| : 5.8764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.217963 | | 5 1 | 1 2 | 7 | | 0.874905 | | 6 2 | 1 1 | 13 | | -0.266252 | | 7 3 | 1 1 | 16 | | -0.266252 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.049674 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.034666 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.061164 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.040458 | | 1 2 5 2 | 4 2 1 1 | 22 12 | 275 | -0.035783 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.040458 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.038419 | | 6 5 2 5 | 1 1 1 1 | 13 15 | 335 | -0.035783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.033552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4346 % Double Excitation Contribution : 2.5654 % ||T1||/||T2|| : 6.1628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.319342 | | 1 5 | 2 1 | 20 | | 0.322516 | | 5 1 | 1 2 | 7 | | 0.302742 | | 6 2 | 1 1 | 13 | | 0.577578 | | 7 3 | 1 1 | 16 | | 0.577578 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036413 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.033228 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.034287 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.033228 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.034287 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032034 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6975473103 18.9812278646 2 0.7395350633 20.1237727439 3 0.8086638704 22.0048632735 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.538331597052917 @@ 5 2 -107.496343844042329 @@ 5 3 -107.427215036956284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5935 % Double Excitation Contribution (+/-): 0.1271 % / 0.2793 % ||T1||/||T2|| : 15.6533 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 | 13 | | 0.680185 | | 7 3 | 1 1 | 16 | | 0.680185 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.002692 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003757 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003757 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.002692 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004494 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | 0.002601 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004753 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003550 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003878 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004555 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003340 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003458 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004596 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003874 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005957 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006108 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008846 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003046 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003108 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002995 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003373 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012316 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010165 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003660 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.003030 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003429 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007249 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003814 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004494 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | 0.002601 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004555 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003340 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006108 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008846 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.003046 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002995 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003373 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007900 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010165 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007238 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012316 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004753 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003550 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003878 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003458 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004596 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.003874 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005957 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006923 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.003030 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004382 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003429 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003108 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003660 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.002918 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.002792 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.002792 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004419 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.002821 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004419 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007249 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003814 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.002821 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004591 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003844 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003596 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003730 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005374 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005374 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009278 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009278 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005248 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003978 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.002905 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003159 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002946 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.002693 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003189 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002905 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003507 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003902 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004733 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007300 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.002566 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004095 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007673 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.003799 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007300 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.002566 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003472 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007150 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003756 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004591 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003844 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003596 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003730 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009278 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005374 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009278 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005248 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003978 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.002905 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003159 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002946 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005374 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.002693 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003189 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003507 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007300 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.002566 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007673 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.003799 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004095 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003902 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004733 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007300 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.002566 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002905 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007150 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003472 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003756 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004555 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004555 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007900 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004382 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007238 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.002918 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199593 Printed all double excitations greater than 0.002550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5629 % Double Excitation Contribution (+/-): 0.1154 % / 0.3217 % ||T1||/||T2|| : 15.0917 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 | 13 | | -0.691531 | | 7 3 | 1 1 | 16 | | 0.691531 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.002802 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.002802 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004728 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.002925 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.008817 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.007751 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003081 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004302 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004822 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003369 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003964 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004472 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004143 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.005870 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006831 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009576 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.003175 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | -0.003059 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003616 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003023 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003571 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012783 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010056 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003756 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008172 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005001 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005831 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004469 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004728 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.002925 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004822 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003369 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006831 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009576 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.003175 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | 0.003059 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003023 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003571 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009394 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010056 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003405 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.008817 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012783 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003335 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.007751 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003081 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004302 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003964 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004472 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004143 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005870 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003862 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008172 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003864 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005001 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003616 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003756 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003335 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004320 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004320 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005831 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004469 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004729 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003953 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003803 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.003758 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005420 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009423 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006505 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005458 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004098 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003080 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003375 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.002994 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003199 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.002876 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003451 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004454 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004046 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005049 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003327 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.007036 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.003204 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003745 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.007238 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.005428 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003677 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002917 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003444 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003498 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003671 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004729 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003953 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003803 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003758 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006505 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005420 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009423 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005458 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004098 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003080 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003375 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002994 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.003204 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003199 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003451 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004454 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007036 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003498 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007238 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.005428 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003677 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.002917 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003745 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004046 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005049 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002876 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003327 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003444 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003671 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004456 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.005126 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002651 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.003034 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003118 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004284 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004456 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.005126 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002651 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.003034 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.009394 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003864 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003405 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003118 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004284 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199562 Printed all double excitations greater than 0.002645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4630 % Double Excitation Contribution (+/-): 0.1488 % / 0.3882 % ||T1||/||T2|| : 13.6091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.435274 | | 5 1 | 1 2 | 7 | | 0.858833 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.015112 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.020057 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.020057 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016637 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014657 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6036201108 16.4253387523 2 0.9391586157 25.5558059255 3 1.1086760355 30.1686095652 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.632258796513995 @@ 6 2 -107.296720291646807 @@ 6 3 -107.127202871874445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1118 % Double Excitation Contribution : 2.8882 % ||T1||/||T2|| : 5.7986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.974441 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.034322 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.080721 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.039729 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.061343 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.037922 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.043663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3271 % Double Excitation Contribution : 2.6729 % ||T1||/||T2|| : 6.0342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.983344 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.036561 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.060636 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.060316 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.037128 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.034988 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.056647 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.037391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197309 Printed all double excitations greater than 0.032698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0202 % Double Excitation Contribution : 2.9798 % ||T1||/||T2|| : 5.7060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.981820 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059817 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.056192 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.050533 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.068725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034524 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5386313407 14.6569043606 2 0.9240167850 25.1437757542 3 1.0935805416 29.7578402828 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.697247566583854 @@ 6 2 -107.311862122290208 @@ 6 3 -107.142298365703425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3007 % Double Excitation Contribution (+/-): 0.1934 % / 0.5059 % ||T1||/||T2|| : 11.9163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.981166 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.019455 | | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.017532 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.029370 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.018429 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020534 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.019462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2514 % Double Excitation Contribution (+/-): 0.2025 % / 0.5461 % ||T1||/||T2|| : 11.5146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.986841 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.017817 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.020268 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.029407 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.021951 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.029159 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.018042 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.018563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0922 % Double Excitation Contribution (+/-): 0.2472 % / 0.6606 % ||T1||/||T2|| : 10.4481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.986338 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | 0.020221 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.029712 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029429 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.025058 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.024795 | | 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.023993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019055 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6036201108 16.4253387523 2 0.9391586157 25.5558059255 3 1.1086760355 30.1686095652 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.632258796513995 @@ 7 2 -107.296720291646807 @@ 7 3 -107.127202871874431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1118 % Double Excitation Contribution : 2.8882 % ||T1||/||T2|| : 5.7986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.974441 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.034322 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.061343 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.039729 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.037922 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.080721 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.043663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3271 % Double Excitation Contribution : 2.6729 % ||T1||/||T2|| : 6.0342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.983344 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.037128 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.036561 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.060316 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.060636 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.034988 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.056647 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.037391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197309 Printed all double excitations greater than 0.032698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0202 % Double Excitation Contribution : 2.9798 % ||T1||/||T2|| : 5.7060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.981820 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059817 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.050533 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.056192 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.068725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034524 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5386313407 14.6569043606 2 0.9240167850 25.1437757542 3 1.0935805416 29.7578402828 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.697247566583840 @@ 7 2 -107.311862122290208 @@ 7 3 -107.142298365703425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3007 % Double Excitation Contribution (+/-): 0.1934 % / 0.5059 % ||T1||/||T2|| : 11.9163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.981166 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.019462 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.029370 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.017532 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.018429 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.019455 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2514 % Double Excitation Contribution (+/-): 0.2025 % / 0.5461 % ||T1||/||T2|| : 11.5146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.986841 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.018042 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.017817 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.021951 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.029159 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.020268 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.029407 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.018563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0922 % Double Excitation Contribution (+/-): 0.2472 % / 0.6606 % ||T1||/||T2|| : 10.4481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.986338 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | 0.020221 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.029712 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.023993 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.025058 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029429 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.024795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019055 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7758034219 21.1106849849 2 0.7848365898 21.3564899870 3 1.5255355718 41.5119345707 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.460075485426387 @@ 8 2 -107.451042317535936 @@ 8 3 -106.710343335512675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4801 % Double Excitation Contribution : 1.5199 % ||T1||/||T2|| : 8.0494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.691903 | | 7 2 | 1 1 | 3 | | -0.691900 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.026401 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.026401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1427 % Double Excitation Contribution : 1.8573 % ||T1||/||T2|| : 7.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.692872 | | 7 2 | 1 1 | 3 | | 0.692863 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036082 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198134 Printed all double excitations greater than 0.027256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6242 % Double Excitation Contribution : 3.3758 % ||T1||/||T2|| : 5.3500 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 | 7 | | 0.686338 | | 7 2 | 2 1 | 4 | | -0.686095 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.039112 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.040441 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.038642 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.038657 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.040455 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.039125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036747 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7395358538 20.1237942561 2 0.7742114955 21.0673664647 3 1.4974643928 40.7480789331 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.496343053484779 @@ 8 2 -107.461667411800477 @@ 8 3 -106.738414514534341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5629 % Double Excitation Contribution (+/-): 0.1154 % / 0.3217 % ||T1||/||T2|| : 15.0920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.691542 | | 7 2 | 1 1 | 3 | | 0.691521 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.002801 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.002802 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004822 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004619 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005762 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003978 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.002811 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004779 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003864 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004778 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003979 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004822 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009393 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003404 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005761 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004620 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003863 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.002810 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004320 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004320 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004730 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003952 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.003803 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.003758 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009423 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006506 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005459 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004099 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003080 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003375 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002995 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005421 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003199 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002875 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003450 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003497 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003204 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004454 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004047 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005049 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003118 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003745 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007236 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.005428 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003678 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002917 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007036 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003444 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003672 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003327 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004730 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003952 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.003803 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.003758 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005421 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006506 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009423 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005458 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004099 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003080 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003375 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002995 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003199 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003450 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004454 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003327 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003204 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007236 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.005428 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003678 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002917 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003745 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004047 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005050 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007036 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002875 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003497 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003118 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003444 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003672 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006830 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009574 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003174 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003059 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.007749 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003082 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006824 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004729 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002651 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.003034 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003023 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003571 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004303 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004284 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003964 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004473 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004144 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.005870 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005832 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004470 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.002926 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004457 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.005126 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003369 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.012503 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004208 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.010333 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004967 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003045 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004729 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.002926 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004457 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.005126 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003369 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006829 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009573 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003174 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003058 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002651 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.003035 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003023 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003571 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004284 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009393 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.010333 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003405 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003045 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.012503 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004208 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.007748 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003082 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004303 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003964 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004473 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004144 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.005871 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004470 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003863 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006824 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003864 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004967 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199562 Printed all double excitations greater than 0.002645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4154 % Double Excitation Contribution (+/-): 0.1428 % / 0.4418 % ||T1||/||T2|| : 13.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.694990 | | 7 2 | 1 1 | 3 | | 0.694992 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.017826 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.017827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0274 % Double Excitation Contribution (+/-): 0.1952 % / 0.7774 % ||T1||/||T2|| : 10.0904 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 | 7 | | 0.689489 | | 7 2 | 2 1 | 4 | | 0.689478 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.012229 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | 0.004166 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.015741 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | 0.004949 | | 1 3 5 2 | 5 2 1 1 | 23 4 | (+) 92 | -0.005004 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.008718 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.010273 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.008718 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.015739 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | 0.004690 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | 0.004951 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.012231 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | 0.004164 | | 1 2 5 3 | 3 1 1 1 | 21 5 | (+) 113 | -0.005004 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.014146 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.010273 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005663 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005664 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.008794 | | 6 3 1 1 | 3 2 2 1 | 6 2 | (-) 182 | -0.006998 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | -0.007624 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.008667 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (+) 173 | -0.006023 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004055 | | 5 3 2 1 | 3 2 1 1 | 9 2 | (+) 185 | 0.006022 | | 5 3 2 1 | 3 2 1 1 | 9 2 | (-) 185 | -0.009082 | | 2 3 5 1 | 1 1 1 1 | 14 1 | (-) 175 | -0.004670 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.009893 | | 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004807 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.005585 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004211 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.007033 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | 0.004230 | | 5 1 2 3 | 5 3 1 1 | 11 8 | (-) 277 | -0.004479 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007651 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.009612 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.005742 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005460 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | 0.004008 | | 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.006909 | | 7 2 1 1 | 2 2 2 1 | 5 2 | (-) 376 | 0.006998 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.008667 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004054 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.008794 | | 5 2 3 1 | 2 2 1 1 | 9 2 | (-) 380 | -0.009082 | | 3 2 5 1 | 1 1 1 1 | 14 1 | (-) 370 | -0.004670 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | -0.007623 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.009894 | | 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004806 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.005584 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | 0.005195 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | -0.004230 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (+) 454 | -0.004586 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004211 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007642 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.009623 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.005740 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005462 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.007031 | | 5 1 3 2 | 2 5 1 1 | 9 9 | (-) 485 | -0.004478 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | 0.004008 | | 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.006909 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.011157 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.016440 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.006744 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.014324 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.019486 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.009213 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006748 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004816 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.005277 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.007117 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006019 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004727 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.017142 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.019645 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.009868 | | 4 1 5 1 | 1 2 1 2 | 9 7 | (+) 614 | 0.004123 | | 4 1 5 1 | 1 2 1 2 | 9 7 | (-) 614 | 0.004859 | | 4 1 5 1 | 1 3 1 2 | 9 8 | (-) 623 | 0.004192 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004815 | | 7 2 2 2 | 1 1 1 1 | 3 11 | (-) 644 | 0.003977 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004727 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.011158 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.016442 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.006746 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.014327 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.019653 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | -0.004689 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.017149 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.019479 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.009211 | | 6 3 3 3 | 1 2 1 1 | 6 14 | (+) 674 | -0.004123 | | 6 3 3 3 | 1 2 1 1 | 6 14 | (-) 674 | -0.004859 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.005274 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.007114 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.014144 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006746 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.009866 | | 6 5 3 5 | 3 1 1 1 | 8 15 | (-) 685 | 0.004192 | | 6 5 3 5 | 2 3 1 1 | 7 17 | (-) 702 | 0.003978 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.003945 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -108.2358789073316814 Iter. 1: Coupled cluster CCSD energy : -108.2462015548341299 Iter. 2: Coupled cluster CCSD energy : -108.2500144519420502 Iter. 3: Coupled cluster CCSD energy : -108.2499840711779058 Iter. 4: Coupled cluster CCSD energy : -108.2500220691999289 Iter. 5: Coupled cluster CCSD energy : -108.2500236681867420 Iter. 6: Coupled cluster CCSD energy : -108.2500239340395609 Iter. 7: Coupled cluster CCSD energy : -108.2500240987523199 Iter. 8: Coupled cluster CCSD energy : -108.2500240860295975 Iter. 9: Coupled cluster CCSD energy : -108.2500240836523204 CCSD energy converged to within 0.10D-07 is -108.250024083652 Final 2-norm of the CC vector function: 9.99427667D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.0082895335 Total RSTAR energy: -108.2358789073 Total CCSD energy: -108.2500240837 +--------------------------------------------+ ! 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: 1001 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 0.9033574721 24.5816072511 2 0.9744988559 26.5174627807 3 1.0944058840 29.7802989908 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.346666611595083 @@ 1 2 -107.275525227729943 @@ 1 3 -107.155618199664886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7510 % Double Excitation Contribution : 4.2490 % ||T1||/||T2|| : 4.7471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.300340 | | 5 5 | 1 1 | 15 | | 0.900570 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.057055 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.048965 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.055001 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.059318 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.059318 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195705 Printed all double excitations greater than 0.041226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0541 % Double Excitation Contribution : 4.9459 % ||T1||/||T2|| : 4.3839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.901718 | | 5 5 | 1 1 | 15 | | -0.327516 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.056491 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.051197 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.051197 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.079171 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.079171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.194991 Printed all double excitations greater than 0.044479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9232 % Double Excitation Contribution : 5.0768 % ||T1||/||T2|| : 4.3240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.932962 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.059070 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.059070 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.071993 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.071993 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.047267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045064 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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 0.8079302223 21.9848996938 2 0.9575526281 26.0563324639 3 1.0116535015 27.5284921165 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.442093861352674 @@ 1 2 -107.292471455574116 @@ 1 3 -107.238370582159675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3423 % Double Excitation Contribution (+/-): 0.1278 % / 0.5299 % ||T1||/||T2|| : 12.2901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.489264 | | 1 1 | 2 2 | 7 | | -0.214393 | | 5 5 | 1 1 | 15 | | 0.834211 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016515 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019566 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019566 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.017254 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.017254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5345 % Double Excitation Contribution (+/-): 0.3200 % / 1.1455 % ||T1||/||T2|| : 8.1998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.851018 | | 1 1 | 2 2 | 7 | | 0.277433 | | 5 5 | 1 1 | 15 | | -0.407559 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.033719 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026428 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026428 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.037566 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.037566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5471 % Double Excitation Contribution (+/-): 0.4074 % / 1.0455 % ||T1||/||T2|| : 8.2357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.818066 | | 2 2 | 1 1 | 11 | | -0.300698 | | 3 3 | 1 1 | 13 | | -0.300698 | | 5 5 | 1 1 | 15 | | 0.320914 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.033152 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.033152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024107 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.6503110791 17.6958646298 2 0.9264654254 25.2104066471 3 1.1653924639 31.7119420910 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.599713004535431 @@ 2 2 -107.323558658278813 @@ 2 3 -107.084631619737891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9778 % Double Excitation Contribution : 5.0222 % ||T1||/||T2|| : 4.3487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.965647 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.122405 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050291 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.079680 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.050085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194913 Printed all double excitations greater than 0.044821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7856 % Double Excitation Contribution : 4.2144 % ||T1||/||T2|| : 4.7674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.974012 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.070780 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.044142 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042266 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.067899 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.071018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195740 Printed all double excitations greater than 0.041058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0205 % Double Excitation Contribution : 3.9795 % ||T1||/||T2|| : 4.9121 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 | 5 | | 0.975351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.046890 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.063414 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.069743 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.061606 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.053286 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.047650 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.052642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195980 Printed all double excitations greater than 0.039898 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.5475638652 14.8999707142 2 0.8986992453 24.4548504517 3 1.1437965100 31.1242862906 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.702460218497123 @@ 2 2 -107.351324838401055 @@ 2 3 -107.106227573689367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0715 % Double Excitation Contribution (+/-): 0.1598 % / 0.7687 % ||T1||/||T2|| : 10.3296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.980911 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.022074 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019702 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.021759 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.039472 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022135 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8687 % Double Excitation Contribution (+/-): 0.2162 % / 0.9152 % ||T1||/||T2|| : 9.3483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.985535 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.024047 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035372 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0138 % Double Excitation Contribution (+/-): 0.1529 % / 0.8333 % ||T1||/||T2|| : 10.0198 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 | 5 | | 0.981806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.024232 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.033681 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.024208 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.024774 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.028046 | | 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.024753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019862 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.6503110791 17.6958646298 2 0.9264654254 25.2104066471 3 1.1653924639 31.7119420910 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.599713004535417 @@ 3 2 -107.323558658278799 @@ 3 3 -107.084631619737905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9778 % Double Excitation Contribution : 5.0222 % ||T1||/||T2|| : 4.3487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.965647 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.079680 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.122405 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050291 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.050085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194913 Printed all double excitations greater than 0.044821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7856 % Double Excitation Contribution : 4.2144 % ||T1||/||T2|| : 4.7674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.974012 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.070780 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.044142 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042266 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.071018 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.067899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195740 Printed all double excitations greater than 0.041058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0205 % Double Excitation Contribution : 3.9795 % ||T1||/||T2|| : 4.9121 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 | 6 | | 0.975351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.069743 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.046890 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.061606 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.063414 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.053286 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.052642 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.047650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195980 Printed all double excitations greater than 0.039898 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.5475638652 14.8999707142 2 0.8986992453 24.4548504517 3 1.1437965100 31.1242862906 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.702460218497123 @@ 3 2 -107.351324838401041 @@ 3 3 -107.106227573689381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0715 % Double Excitation Contribution (+/-): 0.1598 % / 0.7687 % ||T1||/||T2|| : 10.3296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.980911 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.039472 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022135 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.022074 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019702 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025178 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.021759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8687 % Double Excitation Contribution (+/-): 0.2162 % / 0.9152 % ||T1||/||T2|| : 9.3483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.985535 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.024047 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.035067 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0138 % Double Excitation Contribution (+/-): 0.1529 % / 0.8333 % ||T1||/||T2|| : 10.0198 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 | 6 | | 0.981806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.024208 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.024232 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.024774 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.033681 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.028046 | | 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.024753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019862 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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 1.1138349778 30.3089915266 2 1.1170538656 30.3965819205 3 1.1754580035 31.9858393555 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.136189105880888 @@ 4 2 -107.132970218035851 @@ 4 3 -107.074566080165980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6398 % Double Excitation Contribution : 3.3602 % ||T1||/||T2|| : 5.3629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.695114 | | 3 2 | 1 1 | 3 | | 0.695114 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.039021 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.036957 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.039021 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.036957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196611 Printed all double excitations greater than 0.036661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5758 % Double Excitation Contribution : 3.4242 % ||T1||/||T2|| : 5.3107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.694894 | | 3 2 | 1 1 | 3 | | 0.694894 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.037348 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.037348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196546 Printed all double excitations greater than 0.037009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5399 % Double Excitation Contribution : 99.4601 % ||T1||/||T2|| : 0.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.061009 | | 8 5 | 1 1 | 7 | | 0.040326 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.644592 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.715133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.014696 Printed all double excitations greater than 0.199459 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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 1.0914785493 29.7006421611 2 1.1182945663 30.4303431037 3 1.1475077797 31.2252750765 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.158545534383705 @@ 4 2 -107.131729517344965 @@ 4 3 -107.102516303982597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1089 % Double Excitation Contribution (+/-): 0.1356 % / 0.7555 % ||T1||/||T2|| : 10.5462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.703888 | | 3 2 | 1 1 | 3 | | 0.703888 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004228 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004599 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004228 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005263 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004599 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005263 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.005790 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008046 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005477 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010614 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006277 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004805 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006262 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011348 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006997 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016735 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006669 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005477 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010614 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004805 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005790 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006277 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008046 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004065 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007000 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004065 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008283 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007000 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.007086 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.009928 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016065 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006262 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011348 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.016735 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006997 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006669 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.007086 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.009928 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016065 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.003895 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006713 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.003855 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.015297 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004735 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005256 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009687 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.011978 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004580 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.013949 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005265 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003884 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011326 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004264 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.008611 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.015026 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005235 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004496 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.007005 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005265 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005235 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.003895 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006713 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.003855 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009687 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.011978 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.015297 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.003884 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011326 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004264 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004580 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008611 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.015026 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004496 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007005 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004735 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.013949 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005256 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006503 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006367 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005472 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004066 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017366 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007529 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006503 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006367 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004489 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004300 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004251 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005472 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004066 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017366 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007529 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004300 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004251 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004489 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006536 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006536 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.007454 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.008581 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005827 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.006699 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.012818 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008623 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007456 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004424 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004962 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007353 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007456 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004962 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007454 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.006699 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008581 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005827 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004424 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007353 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.012818 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.003776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9873 % Double Excitation Contribution (+/-): 0.1451 % / 0.8676 % ||T1||/||T2|| : 9.8868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.703517 | | 3 2 | 1 1 | 3 | | -0.703517 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.009741 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004371 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.005410 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | 0.004710 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004371 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006901 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.005410 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | 0.005427 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004710 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005427 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.006131 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.008367 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | 0.008367 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | 0.006668 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | -0.007299 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | 0.012662 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | -0.007195 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | 0.018091 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | -0.006784 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.008367 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006131 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006668 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008367 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004847 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.005508 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004714 | | 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.005508 | | 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.005966 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004714 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004714 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004714 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.007251 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011549 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.017266 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007299 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012662 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018091 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007195 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006784 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007251 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.011549 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.017266 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | -0.006733 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.017811 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | -0.004822 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | -0.005354 | | 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | 0.006733 | | 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | 0.004298 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.009365 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.011823 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | -0.004615 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.015373 | | 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | -0.006733 | | 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | -0.004298 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005410 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | -0.011258 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | -0.004298 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | -0.008240 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | 0.015017 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | -0.005699 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.004326 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.006905 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005410 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005699 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006733 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009365 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.011823 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017811 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011258 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004298 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004615 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008240 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.015017 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004326 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.006905 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004822 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015373 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005354 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | 0.005354 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | -0.005354 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.008716 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.006695 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.006667 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005163 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017284 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007377 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006695 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006667 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004413 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004344 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | 0.005163 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | 0.017284 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | -0.007377 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | 0.004413 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | -0.004344 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | 0.006800 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006800 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007677 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.008193 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006045 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.005319 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.014550 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.011084 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.007094 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004538 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008618 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.007052 | | 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.004237 | | 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | -0.004246 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007094 | | 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.007052 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004538 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007677 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005319 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008193 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.006045 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.008618 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.014550 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.011084 | | 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.004237 | | 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.004246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.004025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1147 % Double Excitation Contribution (+/-): 0.7871 % / 99.0982 % ||T1||/||T2|| : 0.0339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.023916 | | 3 2 | 1 1 | 3 | | -0.023916 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.638899 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.716003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.006773 Printed all double excitations greater than 0.199885 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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 0.7782900179 21.1783487030 2 0.8635118709 23.4973532882 3 0.9250658491 25.1723222387 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.471734065783281 @@ 5 2 -107.386512212777944 @@ 5 3 -107.324958234577878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7544 % Double Excitation Contribution : 3.2456 % ||T1||/||T2|| : 5.4600 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 | 13 | | 0.687807 | | 7 3 | 1 1 | 16 | | -0.687807 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.068078 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.068078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8079 % Double Excitation Contribution : 4.1921 % ||T1||/||T2|| : 4.7806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.236367 | | 5 1 | 1 2 | 7 | | 0.864353 | | 6 2 | 1 1 | 13 | | -0.261264 | | 7 3 | 1 1 | 16 | | -0.261264 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.066883 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.047740 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.076751 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.041986 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.041986 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.046639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.040949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0846 % Double Excitation Contribution : 3.9154 % ||T1||/||T2|| : 4.9538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.346663 | | 1 5 | 2 1 | 20 | | 0.328760 | | 5 1 | 1 2 | 7 | | 0.282265 | | 6 2 | 1 1 | 13 | | 0.567401 | | 7 3 | 1 1 | 16 | | 0.567401 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.039833 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.041962 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.041962 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.039833 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.048628 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.048628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039575 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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 0.6930092376 18.8577406260 2 0.7365882882 20.0435869145 3 0.8053001162 21.9133308671 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.557014846030540 @@ 5 2 -107.513435795462044 @@ 5 3 -107.444723967421652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4769 % Double Excitation Contribution (+/-): 0.1314 % / 0.3917 % ||T1||/||T2|| : 13.7896 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 | 13 | | 0.679957 | | 7 3 | 1 1 | 16 | | 0.679957 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004866 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004866 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004157 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006003 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003155 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005012 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004714 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003113 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003248 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004755 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004621 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007564 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006185 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009937 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003322 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003861 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012840 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010005 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003571 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003087 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008129 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004836 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004157 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004714 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003113 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006185 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009937 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003322 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003861 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008018 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010005 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007977 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012840 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006003 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003155 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005012 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003248 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004755 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004621 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007564 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006406 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004676 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003087 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003571 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003091 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004113 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004113 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005002 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003711 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005002 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008129 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004836 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003711 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004697 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004269 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004081 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004242 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003619 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007473 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007473 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003181 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011044 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011044 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006298 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005603 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003619 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003081 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003040 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004020 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003265 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004144 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003068 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003161 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003625 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004150 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006226 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009255 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003366 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004468 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007101 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.006824 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004373 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009255 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003366 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003478 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007270 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005294 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004697 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004269 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004081 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004242 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011044 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003619 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003619 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007473 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003181 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011044 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006298 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005603 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003081 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003040 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004020 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007473 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003265 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004144 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003068 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003161 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003625 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009255 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003366 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007101 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.006824 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004373 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004468 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004150 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006226 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009255 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003366 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007270 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003478 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005294 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004714 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004714 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008018 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004676 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007977 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003091 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.002893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4358 % Double Excitation Contribution (+/-): 0.1095 % / 0.4547 % ||T1||/||T2|| : 13.2757 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 | 13 | | -0.690944 | | 7 3 | 1 1 | 16 | | 0.690944 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003162 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003162 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003294 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003294 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004383 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.003411 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010266 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.009503 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005604 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004828 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003171 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003824 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004171 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004590 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007401 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006683 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.011324 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003034 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003236 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.004111 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013200 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009889 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003529 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008586 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005672 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006410 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005416 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004383 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.003411 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004828 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003171 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006683 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011324 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003236 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004111 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007959 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009889 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010266 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013200 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003758 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.009503 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005604 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003824 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004171 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004590 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007401 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003989 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008586 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003554 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005672 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003034 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003529 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003758 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003670 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003670 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004739 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003243 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004739 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006410 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005416 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003243 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004880 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004381 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004267 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004174 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003548 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007704 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003695 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011334 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.007019 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006397 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005883 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003354 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003413 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004123 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004130 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003730 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003128 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003070 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003467 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005344 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004157 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006475 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003292 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009073 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003310 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.003963 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004073 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006995 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.008811 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003800 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005312 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003316 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003808 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005204 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004880 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004381 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004267 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004174 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007019 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003548 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007704 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003695 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011334 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006397 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005883 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003354 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003413 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004123 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004130 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003730 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.003963 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003128 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003070 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003467 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005344 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009073 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003310 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003808 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006995 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.008811 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003800 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005312 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004073 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004157 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006475 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003292 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003316 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005204 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004581 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006767 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005034 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003089 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006434 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004581 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006767 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005034 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007959 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003554 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003089 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006434 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.003005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2063 % Double Excitation Contribution (+/-): 0.1418 % / 0.6520 % ||T1||/||T2|| : 11.1796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.436736 | | 5 1 | 1 2 | 7 | | 0.858448 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.019112 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022760 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022760 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.019172 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.019172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017819 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.5993159663 16.3082170220 2 0.9332522702 25.3950860893 3 1.0993544390 29.9149560219 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.650708117357127 @@ 6 2 -107.316771813451325 @@ 6 3 -107.150669644677066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6689 % Double Excitation Contribution : 4.3311 % ||T1||/||T2|| : 4.6999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.967207 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.110911 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.047436 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.071829 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.049959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195621 Printed all double excitations greater than 0.041623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7114 % Double Excitation Contribution : 4.2886 % ||T1||/||T2|| : 4.7242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.974913 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.072353 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.069738 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058815 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.061725 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.050382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2539 % Double Excitation Contribution : 4.7461 % ||T1||/||T2|| : 4.4800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.971983 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056448 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.069751 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.054798 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.047177 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.054084 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.086440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195196 Printed all double excitations greater than 0.043571 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.5363378108 14.5944942367 2 0.9182439209 24.9866881290 3 1.0852887798 29.5322099662 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.713686272828042 @@ 6 2 -107.331780162791603 @@ 6 3 -107.164735303840075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0797 % Double Excitation Contribution (+/-): 0.1831 % / 0.7373 % ||T1||/||T2|| : 10.3757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.979785 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.020862 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.038578 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021701 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023521 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.021097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8907 % Double Excitation Contribution (+/-): 0.1605 % / 0.9488 % ||T1||/||T2|| : 9.4416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.985015 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.035929 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.036274 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.022212 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.029201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6640 % Double Excitation Contribution (+/-): 0.2332 % / 1.1029 % ||T1||/||T2|| : 8.5936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.984710 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.025262 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.036695 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029169 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.024058 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031050 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.030601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023117 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.5993159663 16.3082170220 2 0.9332522702 25.3950860893 3 1.0993544390 29.9149560219 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.650708117357127 @@ 7 2 -107.316771813451297 @@ 7 3 -107.150669644677080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6689 % Double Excitation Contribution : 4.3311 % ||T1||/||T2|| : 4.6999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.967207 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.071829 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.047436 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.110911 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.049959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195621 Printed all double excitations greater than 0.041623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7114 % Double Excitation Contribution : 4.2886 % ||T1||/||T2|| : 4.7242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.974913 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.069738 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.072353 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058815 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.061725 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.050382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2539 % Double Excitation Contribution : 4.7461 % ||T1||/||T2|| : 4.4800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.971983 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056448 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.069751 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.054084 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.047177 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.054798 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.086440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195196 Printed all double excitations greater than 0.043571 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.5363378108 14.5944942367 2 0.9182439209 24.9866881290 3 1.0852887798 29.5322099662 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.713686272828042 @@ 7 2 -107.331780162791588 @@ 7 3 -107.164735303840104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0797 % Double Excitation Contribution (+/-): 0.1831 % / 0.7373 % ||T1||/||T2|| : 10.3757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.979785 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.021097 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.038578 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021701 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.020862 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8907 % Double Excitation Contribution (+/-): 0.1605 % / 0.9488 % ||T1||/||T2|| : 9.4416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.985015 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.036274 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.035929 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.022212 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.029201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6640 % Double Excitation Contribution (+/-): 0.2332 % / 1.1029 % ||T1||/||T2|| : 8.5936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.984710 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.025262 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.036695 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031050 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.024058 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029169 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.030601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023117 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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 0.7732463178 21.0411026431 2 0.7782900182 21.1783487111 3 1.3450881083 36.6017093111 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.476777765835365 @@ 8 2 -107.471734065484753 @@ 8 3 -106.904935975354775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9264 % Double Excitation Contribution : 2.0736 % ||T1||/||T2|| : 6.8721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.689917 | | 7 2 | 1 1 | 3 | | -0.689917 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006258 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006258 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006065 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006065 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013095 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010076 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.009488 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.015882 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.012879 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.008700 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008688 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010556 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010556 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.008700 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008688 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013095 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010076 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.007135 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.015882 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.007135 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.009488 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.012879 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.006115 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009077 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.006115 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009077 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009684 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008886 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008571 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008012 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022039 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006317 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006317 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015279 | | 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.007609 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022039 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012448 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.011965 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008141 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015279 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.008989 | | 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.008675 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006385 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010599 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.007829 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.007829 | | 5 1 2 3 | 6 2 1 1 | 12 7 | 263 | 0.006238 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010599 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.018693 | | 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006723 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.018693 | | 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006723 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011116 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009684 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008886 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008571 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008012 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006317 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015279 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015279 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.007609 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022039 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022039 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012448 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.011965 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006317 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008141 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.008989 | | 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.008675 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006385 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010599 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010599 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.007829 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.007829 | | 5 1 3 2 | 3 4 1 1 | 10 8 | 471 | -0.006238 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.018693 | | 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006723 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.018693 | | 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006723 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011116 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.023403 | | 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.006105 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.019821 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006051 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.015240 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010076 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.008355 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.011165 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.012879 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008374 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.014503 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012912 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010419 | | 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.007013 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013095 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.027192 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015165 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.019666 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.012179 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.008771 | | 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.007013 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013095 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.023403 | | 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.006105 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010076 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.008355 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.012879 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.019666 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.008771 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.027192 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015165 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.019821 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006051 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.011165 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008374 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.014503 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010419 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.015240 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.012179 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.005760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7544 % Double Excitation Contribution : 3.2456 % ||T1||/||T2|| : 5.4600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.687807 | | 7 2 | 1 1 | 3 | | 0.687807 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.068078 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.068078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0703 % Double Excitation Contribution : 99.9297 % ||T1||/||T2|| : 0.0265 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 | 7 | | 0.018322 | | 7 2 | 2 1 | 4 | | -0.018326 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.648986 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.648986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9182 Printed all single excitations greater than 0.005302 Printed all double excitations greater than 0.199930 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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 0.7365880220 20.0435796721 2 0.7664756140 20.8568624210 3 1.1723786775 31.9020466319 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.513436061613817 @@ 8 2 -107.483548469618810 @@ 8 3 -107.077645406194264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4358 % Double Excitation Contribution (+/-): 0.1095 % / 0.4546 % ||T1||/||T2|| : 13.2758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.690942 | | 7 2 | 1 1 | 3 | | 0.690942 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003295 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003295 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003162 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003162 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004828 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004469 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005935 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004084 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003959 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005117 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003554 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005117 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004084 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004828 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003671 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.007958 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005935 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003671 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004469 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003989 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003959 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003244 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004739 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003244 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004739 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004880 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004382 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004267 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004174 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011334 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003548 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003697 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007019 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006397 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005883 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003354 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003413 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004122 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007705 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004127 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003726 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003128 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003070 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003468 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003808 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003963 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005344 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004157 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006475 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003089 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004073 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006998 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008810 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003798 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005311 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009074 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003310 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003316 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005204 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003293 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004880 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004382 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004267 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004174 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007705 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003697 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007019 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011334 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006397 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005883 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003548 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003354 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003413 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004122 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004127 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003726 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003128 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003070 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003468 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005344 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003293 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003963 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006998 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008810 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003798 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005311 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004073 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004157 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006475 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009074 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003310 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003808 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003089 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003316 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005204 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006686 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.011322 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.009500 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007575 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004382 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005036 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003236 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004111 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005604 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006434 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003823 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004171 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004590 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007402 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006411 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005416 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003411 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004581 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006767 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003171 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.013440 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005824 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.009649 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004044 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004302 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004382 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003411 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004581 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006767 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003171 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006686 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.011322 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005036 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003236 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004111 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006434 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.007958 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.009649 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004302 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.013440 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005824 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.009500 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005604 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003823 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004171 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004590 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007402 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005416 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003989 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007575 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003554 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004044 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.003004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0298 % Double Excitation Contribution (+/-): 0.1384 % / 0.8318 % ||T1||/||T2|| : 10.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.693328 | | 7 2 | 1 1 | 3 | | 0.693328 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.035198 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.035198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0460 % Double Excitation Contribution (+/-): 0.5203 % / 97.4336 % ||T1||/||T2|| : 0.1445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.112110 | | 8 1 | 1 2 | 2 | | -0.087998 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.674264 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.674264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.028608 Printed all double excitations greater than 0.197943 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -108.2500240836523204 Iter. 1: Coupled cluster CC3 energy : -108.2548007444323162 Iter. 2: Coupled cluster CC3 energy : -108.2549659206706565 Iter. 3: Coupled cluster CC3 energy : -108.2550455850840194 Iter. 4: Coupled cluster CC3 energy : -108.2550465719982355 Iter. 5: Coupled cluster CC3 energy : -108.2550465121023393 Iter. 6: Coupled cluster CC3 energy : -108.2550465489263445 Iter. 7: Coupled cluster CC3 energy : -108.2550465493265790 CC3 energy converged to within 0.10D-07 is -108.255046549327 Final 2-norm of the CC vector function: 8.13406536D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.0082895335 Total RSTAR energy: -108.2500240837 Total CC3 energy: -108.2550465493 +--------------------------------------------+ ! 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: 1001 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= 1.094406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9036081892 24.5884296129 2 0.9749395534 26.5294547702 3 1.0931413914 29.7458903978 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.351438360079982 @@ 1 2 -107.280106995886158 @@ 1 3 -107.161905157904627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0364 % Double Excitation Contribution : 4.9636 % ||T1||/||T2|| : 4.3757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.303413 | | 5 5 | 1 1 | 15 | | 0.895640 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.059938 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.051861 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.060315 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.068034 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.068034 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194973 Printed all double excitations greater than 0.044558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9289 % Double Excitation Contribution : 6.0711 % ||T1||/||T2|| : 3.9334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.895191 | | 5 5 | 1 1 | 15 | | -0.327966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.061653 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.062017 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.062017 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.089536 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.089536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193834 Printed all double excitations greater than 0.049279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8487 % Double Excitation Contribution : 6.1513 % ||T1||/||T2|| : 3.9060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.928141 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.068407 | | 6 1 5 2 | 1 2 1 1 | 11 6 | 271 | 0.049998 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.068407 | | 7 1 5 3 | 1 2 1 1 | 11 7 | 363 | 0.049998 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.081762 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.081762 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.051233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.193751 Printed all double excitations greater than 0.049603 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= 1.093141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.903607 24.588404 2 0.974938 26.529421 3 1.093141 29.745878 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 -107.161905622664136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0364 % Double Excitation Contribution : 4.9636 % ||T1||/||T2|| : 4.3757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.303407 | | 5 5 | 1 1 | 15 | | 0.895642 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.059938 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.051861 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.060315 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.068034 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.068034 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194973 Printed all double excitations greater than 0.044558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9290 % Double Excitation Contribution : 6.0710 % ||T1||/||T2|| : 3.9334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.895194 | | 5 5 | 1 1 | 15 | | -0.327957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.061653 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.062016 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.062016 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.089536 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.089536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193834 Printed all double excitations greater than 0.049279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8488 % Double Excitation Contribution : 6.1512 % ||T1||/||T2|| : 3.9060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.928141 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.068407 | | 6 1 5 2 | 1 2 1 1 | 11 6 | 271 | 0.049998 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.068407 | | 7 1 5 3 | 1 2 1 1 | 11 7 | 363 | 0.049998 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.081762 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.081762 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.051233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.193751 Printed all double excitations greater than 0.049603 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= 0.974938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.903591 24.587974 2 0.974935 26.529323 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 -107.280111830082518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0633 % Double Excitation Contribution : 4.9367 % ||T1||/||T2|| : 4.3882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.303492 | | 5 5 | 1 1 | 15 | | 0.895786 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.059834 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.051760 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.060088 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.067678 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.067678 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.195001 Printed all double excitations greater than 0.044437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9730 % Double Excitation Contribution : 6.0270 % ||T1||/||T2|| : 3.9487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.895424 | | 5 5 | 1 1 | 15 | | -0.327999 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.061456 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.061576 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.061576 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.089149 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.089149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193879 Printed all double excitations greater than 0.049100 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.903591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.903583 24.587753 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.351463229960473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0775 % Double Excitation Contribution : 4.9225 % ||T1||/||T2|| : 4.3949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.303435 | | 5 5 | 1 1 | 15 | | 0.895898 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.059766 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.051691 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.059965 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.067493 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.067493 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.195015 Printed all double excitations greater than 0.044373 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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= 1.011654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8083961798 21.9975790434 2 0.9585404942 26.0832136688 3 1.0111978936 27.5160943961 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.446650369489788 @@ 1 2 -107.296506055114563 @@ 1 3 -107.243848655688808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2570 % Double Excitation Contribution (+/-): 0.1447 % / 0.5983 % ||T1||/||T2|| : 11.5583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.490768 | | 1 1 | 2 2 | 7 | | -0.215710 | | 5 5 | 1 1 | 15 | | 0.832378 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017934 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021725 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021725 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.019143 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.019143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2176 % Double Excitation Contribution (+/-): 0.3947 % / 1.3878 % ||T1||/||T2|| : 7.4231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.849211 | | 1 1 | 2 2 | 7 | | 0.273946 | | 5 5 | 1 1 | 15 | | -0.410159 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.037405 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031444 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031444 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042433 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1904 % Double Excitation Contribution (+/-): 0.5045 % / 1.3051 % ||T1||/||T2|| : 7.3663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.816179 | | 2 2 | 1 1 | 11 | | -0.300355 | | 3 3 | 1 1 | 13 | | -0.300355 | | 5 5 | 1 1 | 15 | | 0.323277 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028544 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028544 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.037728 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.037728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198182 Printed all double excitations greater than 0.026904 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= 1.011198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.808396 21.997572 2 0.958540 26.083187 3 1.011197 27.516071 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 -107.243849516841181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2570 % Double Excitation Contribution (+/-): 0.1447 % / 0.5983 % ||T1||/||T2|| : 11.5583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.490767 | | 1 1 | 2 2 | 7 | | -0.215710 | | 5 5 | 1 1 | 15 | | 0.832379 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017934 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021725 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021725 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.019143 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.019143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2176 % Double Excitation Contribution (+/-): 0.3947 % / 1.3878 % ||T1||/||T2|| : 7.4231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.849213 | | 1 1 | 2 2 | 7 | | 0.273940 | | 5 5 | 1 1 | 15 | | -0.410161 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.037405 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031444 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031444 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042434 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1905 % Double Excitation Contribution (+/-): 0.5045 % / 1.3050 % ||T1||/||T2|| : 7.3663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.816182 | | 2 2 | 1 1 | 11 | | -0.300356 | | 3 3 | 1 1 | 13 | | -0.300356 | | 5 5 | 1 1 | 15 | | 0.323271 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028544 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028544 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.037728 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.037728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198182 Printed all double excitations greater than 0.026904 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= 0.958540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.808391 21.997426 2 0.958527 26.082836 Converged root to diff. 0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.296519929953931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2581 % Double Excitation Contribution (+/-): 0.1444 % / 0.5975 % ||T1||/||T2|| : 11.5670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.490756 | | 1 1 | 2 2 | 7 | | -0.215674 | | 5 5 | 1 1 | 15 | | 0.832402 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017912 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021695 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021695 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.019128 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.019128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2224 % Double Excitation Contribution (+/-): 0.3934 % / 1.3841 % ||T1||/||T2|| : 7.4335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.849264 | | 1 1 | 2 2 | 7 | | 0.273867 | | 5 5 | 1 1 | 15 | | -0.410172 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.037352 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031375 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031375 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042366 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026665 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.808391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.808383 21.997211 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.446663881497145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2618 % Double Excitation Contribution (+/-): 0.1436 % / 0.5947 % ||T1||/||T2|| : 11.5956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.490703 | | 1 1 | 2 2 | 7 | | -0.215618 | | 5 5 | 1 1 | 15 | | 0.832474 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017846 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021596 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021596 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.019056 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.019056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017184 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 1.165392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6502447544 17.6940598428 2 0.9268730803 25.2214995008 3 1.1625376621 31.6342589831 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.604801794915900 @@ 2 2 -107.328173469069228 @@ 2 3 -107.092508887185716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0617 % Double Excitation Contribution : 5.9383 % ||T1||/||T2|| : 3.9799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.960720 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.138145 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.053189 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.091199 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053944 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.049352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193971 Printed all double excitations greater than 0.048737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0551 % Double Excitation Contribution : 4.9449 % ||T1||/||T2|| : 4.3844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.970084 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.076698 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049482 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045953 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.075750 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.079970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2585 % Double Excitation Contribution : 4.7415 % ||T1||/||T2|| : 4.4822 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 | 5 | | 0.971571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.051380 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.068738 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.075479 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.066408 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.061924 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.050601 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.062082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043550 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= 1.162538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650245 17.694057 2 0.926872 25.221463 3 1.162540 31.634314 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.092506855483165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0617 % Double Excitation Contribution : 5.9383 % ||T1||/||T2|| : 3.9799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.960720 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.138145 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.053189 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.091199 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053944 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.049352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193971 Printed all double excitations greater than 0.048737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0551 % Double Excitation Contribution : 4.9449 % ||T1||/||T2|| : 4.3844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.970084 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.076698 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049482 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045953 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.075750 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.079970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2585 % Double Excitation Contribution : 4.7415 % ||T1||/||T2|| : 4.4822 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 | 5 | | 0.971571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.051380 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.068738 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.075479 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.066408 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.061924 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.050601 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.062082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043550 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= 0.926872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650289 17.695268 2 0.926845 25.220743 Converged root to diff. 0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.328201287088262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1267 % Double Excitation Contribution : 5.8733 % ||T1||/||T2|| : 4.0033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.961078 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.137045 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.053068 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.090354 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053667 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.048973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194038 Printed all double excitations greater than 0.048470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1075 % Double Excitation Contribution : 4.8925 % ||T1||/||T2|| : 4.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.970363 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.076273 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049109 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045692 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.075214 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.079344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044238 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.650289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650344 17.696758 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.604702636670737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1912 % Double Excitation Contribution : 5.8088 % ||T1||/||T2|| : 4.0268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.961433 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.135947 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052928 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.089535 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053395 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.048575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194104 Printed all double excitations greater than 0.048203 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 1.143797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5482569396 14.9188302286 2 0.8992902066 24.4709313274 3 1.1414772806 31.0611768502 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.706789609749734 @@ 2 2 -107.355756342750098 @@ 2 3 -107.113569268693638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9353 % Double Excitation Contribution (+/-): 0.1820 % / 0.8828 % ||T1||/||T2|| : 9.6396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.979950 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.024456 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024688 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.044706 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023476 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6865 % Double Excitation Contribution (+/-): 0.2541 % / 1.0594 % ||T1||/||T2|| : 8.6678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.984210 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025560 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.039207 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8300 % Double Excitation Contribution (+/-): 0.1804 % / 0.9896 % ||T1||/||T2|| : 9.1908 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 | 5 | | 0.981157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.026411 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.036594 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.026373 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026911 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.032624 | | 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.029151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021633 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= 1.141477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548255 14.918781 2 0.899287 24.470857 3 1.141477 31.061167 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.113569627116362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9353 % Double Excitation Contribution (+/-): 0.1820 % / 0.8828 % ||T1||/||T2|| : 9.6396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.979950 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.024456 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024688 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.044706 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023476 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6865 % Double Excitation Contribution (+/-): 0.2541 % / 1.0594 % ||T1||/||T2|| : 8.6678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.984210 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025560 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.039207 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8300 % Double Excitation Contribution (+/-): 0.1804 % / 0.9896 % ||T1||/||T2|| : 9.1908 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 | 5 | | 0.981157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.026411 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.036594 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.026373 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026911 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.032624 | | 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.029151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021633 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= 0.899287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548272 14.919232 2 0.899258 24.470065 Converged root to diff. 0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.355788183869109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9448 % Double Excitation Contribution (+/-): 0.1804 % / 0.8749 % ||T1||/||T2|| : 9.6832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.980018 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.024269 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024478 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.044360 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023417 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6990 % Double Excitation Contribution (+/-): 0.2514 % / 1.0496 % ||T1||/||T2|| : 8.7101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.984299 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025446 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.038957 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.038866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022812 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548304 14.920109 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.706742615532718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9564 % Double Excitation Contribution (+/-): 0.1786 % / 0.8651 % ||T1||/||T2|| : 9.7376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.980106 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.024051 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024229 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.043909 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023331 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020431 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 1.165392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6502447544 17.6940598428 2 0.9268730803 25.2214995008 3 1.1625376621 31.6342589831 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.604801794915900 @@ 3 2 -107.328173469069228 @@ 3 3 -107.092508887185716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0617 % Double Excitation Contribution : 5.9383 % ||T1||/||T2|| : 3.9799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.960720 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091199 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.138145 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.053189 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053944 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.049352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193971 Printed all double excitations greater than 0.048737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0551 % Double Excitation Contribution : 4.9449 % ||T1||/||T2|| : 4.3844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.970084 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.076698 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049482 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045953 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.079970 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2585 % Double Excitation Contribution : 4.7415 % ||T1||/||T2|| : 4.4822 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 | 6 | | 0.971571 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.075479 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.051380 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.066408 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.068738 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.061924 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.062082 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.050601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043550 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= 1.162538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650245 17.694057 2 0.926872 25.221463 3 1.162540 31.634314 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.092506855483165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0617 % Double Excitation Contribution : 5.9383 % ||T1||/||T2|| : 3.9799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.960720 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091199 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.138145 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.053189 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053944 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.049352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193971 Printed all double excitations greater than 0.048737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0551 % Double Excitation Contribution : 4.9449 % ||T1||/||T2|| : 4.3844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.970084 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.076698 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049482 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045953 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.079970 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2585 % Double Excitation Contribution : 4.7415 % ||T1||/||T2|| : 4.4822 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 | 6 | | 0.971571 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.075479 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.051380 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.066408 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.068738 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.061924 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.062082 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.050601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043550 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= 0.926872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650289 17.695268 2 0.926845 25.220743 Converged root to diff. 0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.328201287088262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1267 % Double Excitation Contribution : 5.8733 % ||T1||/||T2|| : 4.0033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.961078 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.090354 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.137045 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.053068 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053667 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.048973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194038 Printed all double excitations greater than 0.048470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1075 % Double Excitation Contribution : 4.8925 % ||T1||/||T2|| : 4.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.970363 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.076273 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049109 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045692 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.079344 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044238 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.650289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650344 17.696758 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.604702636670737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1912 % Double Excitation Contribution : 5.8088 % ||T1||/||T2|| : 4.0268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.961433 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.089535 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.135947 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052928 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053395 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.048575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194104 Printed all double excitations greater than 0.048203 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 1.143797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5482569396 14.9188302286 2 0.8992902066 24.4709313274 3 1.1414772806 31.0611768502 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.706789609749734 @@ 3 2 -107.355756342750098 @@ 3 3 -107.113569268693638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9353 % Double Excitation Contribution (+/-): 0.1820 % / 0.8828 % ||T1||/||T2|| : 9.6396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.979950 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044706 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023476 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.024456 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027248 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6865 % Double Excitation Contribution (+/-): 0.2541 % / 1.0594 % ||T1||/||T2|| : 8.6678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.984210 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025560 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.039135 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8300 % Double Excitation Contribution (+/-): 0.1804 % / 0.9896 % ||T1||/||T2|| : 9.1908 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 | 6 | | 0.981157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.026373 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.026411 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026911 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.036594 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.032624 | | 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.029151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021633 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= 1.141477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548255 14.918781 2 0.899287 24.470857 3 1.141477 31.061167 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.113569627116362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9353 % Double Excitation Contribution (+/-): 0.1820 % / 0.8828 % ||T1||/||T2|| : 9.6396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.979950 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044706 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023476 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.024456 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027248 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6865 % Double Excitation Contribution (+/-): 0.2541 % / 1.0594 % ||T1||/||T2|| : 8.6678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.984210 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025560 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.039135 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8300 % Double Excitation Contribution (+/-): 0.1804 % / 0.9896 % ||T1||/||T2|| : 9.1908 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 | 6 | | 0.981157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.026373 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.026411 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026911 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.036594 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.032624 | | 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.029151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021633 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= 0.899287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548272 14.919232 2 0.899258 24.470065 Converged root to diff. 0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.355788183869109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9448 % Double Excitation Contribution (+/-): 0.1804 % / 0.8749 % ||T1||/||T2|| : 9.6832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.980018 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044360 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023417 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.024269 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027091 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6990 % Double Excitation Contribution (+/-): 0.2514 % / 1.0496 % ||T1||/||T2|| : 8.7101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.984299 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025446 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.038866 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.038957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022812 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548304 14.920109 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.706742615532718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9564 % Double Excitation Contribution (+/-): 0.1786 % / 0.8651 % ||T1||/||T2|| : 9.7376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.980106 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.043909 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023331 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.024051 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026922 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020431 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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= 1.175458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1023891080 29.9975335660 2 1.1116047534 30.2483040345 3 1.1148663055 30.3370553818 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.152657441349433 @@ 4 2 -107.143441795920850 @@ 4 3 -107.140180243824602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5631 % Double Excitation Contribution : 99.4369 % ||T1||/||T2|| : 0.0752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.028027 | | 3 2 | 1 1 | 3 | | 0.028027 | | 4 1 | 1 2 | 2 | | -0.052817 | | 8 5 | 1 1 | 7 | | 0.035593 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.626844 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.732514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.015008 Printed all double excitations greater than 0.199436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1184 % Double Excitation Contribution : 3.8816 % ||T1||/||T2|| : 4.9762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.693236 | | 3 2 | 1 1 | 3 | | 0.693236 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.041016 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.041016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196080 Printed all double excitations greater than 0.039403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0672 % Double Excitation Contribution : 3.9328 % ||T1||/||T2|| : 4.9424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.693062 | | 3 2 | 1 1 | 3 | | 0.693062 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043446 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043446 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043337 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039662 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= 1.114866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.103594 30.030326 2 1.111659 30.249770 3 1.114920 30.338516 Converged root to diff. -0.000054 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.140126561401630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6160 % Double Excitation Contribution : 99.3840 % ||T1||/||T2|| : 0.0787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.032288 | | 3 2 | 1 1 | 3 | | 0.032288 | | 4 1 | 1 2 | 2 | | -0.052927 | | 8 5 | 1 1 | 7 | | 0.035645 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.627110 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.731827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.015697 Printed all double excitations greater than 0.199383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1003 % Double Excitation Contribution : 3.8997 % ||T1||/||T2|| : 4.9642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.693170 | | 3 2 | 1 1 | 3 | | 0.693170 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.040972 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.040972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196061 Printed all double excitations greater than 0.039495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0774 % Double Excitation Contribution : 3.9226 % ||T1||/||T2|| : 4.9491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.693099 | | 3 2 | 1 1 | 3 | | 0.693099 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043287 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043287 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043213 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196038 Printed all double excitations greater than 0.039611 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= 1.111659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.103657 30.032029 2 1.111661 30.249832 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.143385641743976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6193 % Double Excitation Contribution : 99.3807 % ||T1||/||T2|| : 0.0789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.032548 | | 3 2 | 1 1 | 3 | | 0.032548 | | 4 1 | 1 2 | 2 | | -0.052926 | | 8 5 | 1 1 | 7 | | 0.035643 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.627100 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.731812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.015740 Printed all double excitations greater than 0.199380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0985 % Double Excitation Contribution : 3.9015 % ||T1||/||T2|| : 4.9630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.693163 | | 3 2 | 1 1 | 3 | | 0.693163 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.040971 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.040971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196060 Printed all double excitations greater than 0.039504 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.103657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.103813 30.036280 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.103813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.103810 30.036197 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.151236579991036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6196 % Double Excitation Contribution : 99.3804 % ||T1||/||T2|| : 0.0790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.032557 | | 3 2 | 1 1 | 3 | | 0.032557 | | 4 1 | 1 2 | 2 | | -0.052930 | | 8 5 | 1 1 | 7 | | 0.035652 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.627145 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.731763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.015743 Printed all double excitations greater than 0.199379 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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= 1.147508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0734558184 29.2102187059 2 1.0895272765 29.6475453286 3 1.1160588727 30.3695067865 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.181590730963549 @@ 4 2 -107.165519272805952 @@ 4 3 -107.138987676607059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0582 % Double Excitation Contribution (+/-): 0.7382 % / 99.2036 % ||T1||/||T2|| : 0.0241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.017048 | | 3 2 | 1 1 | 3 | | 0.017048 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.621309 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.734021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.004827 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9762 % Double Excitation Contribution (+/-): 0.1566 % / 0.8672 % ||T1||/||T2|| : 9.8322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.703418 | | 3 2 | 1 1 | 3 | | 0.703418 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004385 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004569 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004385 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005162 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004569 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005162 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006356 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008236 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005577 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010918 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006941 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004805 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006647 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011903 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007181 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019204 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007365 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005577 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010918 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004805 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006356 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006941 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008236 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004192 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007266 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004192 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008568 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007266 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008174 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011225 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.017788 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006647 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011903 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019204 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007181 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007365 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.008174 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011225 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017788 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006934 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016376 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004871 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005386 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.010691 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.012859 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004491 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014779 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005597 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011936 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004395 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009428 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016093 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005323 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004681 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.007148 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005597 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005323 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006934 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010691 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012859 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016376 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011936 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004395 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004491 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009428 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016093 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004681 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007148 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004871 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014779 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005386 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.007274 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006531 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005654 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004135 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020075 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008284 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007274 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006531 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004561 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004757 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004353 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005654 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004135 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020075 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008284 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004757 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004353 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004561 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006430 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006430 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.008213 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.008862 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005867 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.007414 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.013562 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008754 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.008621 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004700 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.005192 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007867 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008621 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005192 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008213 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007414 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008862 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005867 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004700 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007867 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.013562 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.004047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8293 % Double Excitation Contribution (+/-): 0.1693 % / 1.0014 % ||T1||/||T2|| : 9.1878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.702955 | | 3 2 | 1 1 | 3 | | -0.702955 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010052 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004506 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.006005 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | 0.004665 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004506 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.007340 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.006005 | | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | -0.005118 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | 0.005344 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004665 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005344 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.006679 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.008515 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | 0.008515 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | 0.007351 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | -0.007661 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | 0.013272 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | -0.007433 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | 0.020451 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | -0.007468 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.008515 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006679 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007351 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008515 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005164 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.005966 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004756 | | 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.005966 | | 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.006501 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004756 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004756 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004756 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008700 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012852 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.019161 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007661 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.013272 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.020451 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007433 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007468 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.008700 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.012852 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019161 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.009319 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | -0.006978 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.018926 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | -0.004959 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | -0.005484 | | 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | 0.006978 | | 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | 0.004476 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.010432 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.012773 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | -0.004531 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.016318 | | 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | -0.006978 | | 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | -0.004476 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005730 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | -0.011857 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | -0.004476 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | -0.009109 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | 0.016103 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | -0.005726 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.004522 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.007027 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005730 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005726 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006978 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010432 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012773 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.018926 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011857 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004476 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004531 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009109 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016103 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004522 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007027 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004959 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.016318 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005484 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | 0.005484 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | -0.005484 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.007605 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.006893 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005410 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020944 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008409 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007605 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006893 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004885 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004458 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | 0.005410 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | 0.020944 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | -0.008409 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | 0.004885 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | -0.004458 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | 0.006683 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006683 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008605 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.008372 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.005964 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.006062 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.015443 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.011295 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.008191 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004788 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009169 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.007499 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008191 | | 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.007499 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004788 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008605 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.006062 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008372 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005964 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.009169 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.015443 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.011295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.004328 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= 1.116059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.074092 29.227524 2 1.089549 29.648142 3 1.116088 30.370304 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.138958367756132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0595 % Double Excitation Contribution (+/-): 0.7387 % / 99.2018 % ||T1||/||T2|| : 0.0244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.017235 | | 3 2 | 1 1 | 3 | | 0.017235 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.621485 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.733799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.004880 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9773 % Double Excitation Contribution (+/-): 0.1564 % / 0.8664 % ||T1||/||T2|| : 9.8376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.703422 | | 3 2 | 1 1 | 3 | | 0.703422 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004384 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004570 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004384 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005167 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004570 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005167 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006354 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008236 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005577 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010916 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006938 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004805 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006643 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011899 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007182 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019173 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007358 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005577 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010916 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004805 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006354 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006938 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008236 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004191 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007262 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004191 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008563 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007262 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008165 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011212 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.017776 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006643 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011899 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019173 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007182 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007358 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.008165 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011212 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017776 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006932 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016367 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004870 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005385 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.010683 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.012852 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014771 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005588 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011930 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004395 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009421 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016085 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005323 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004676 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.007144 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005588 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005323 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006932 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010683 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012852 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016367 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011930 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004395 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004493 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009421 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016085 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004676 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007144 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004870 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014771 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005385 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.007274 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006531 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005653 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004135 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020056 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008280 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007274 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006531 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004559 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004755 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004353 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005653 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004135 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020056 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008280 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004755 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004353 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004559 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006436 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006436 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.008211 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.008854 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005868 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.007409 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.013558 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008754 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.008617 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004696 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.005190 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007863 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008617 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005190 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008211 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007409 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008854 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005868 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004696 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007863 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.013558 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.004045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8307 % Double Excitation Contribution (+/-): 0.1691 % / 1.0002 % ||T1||/||T2|| : 9.1935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.702960 | | 3 2 | 1 1 | 3 | | -0.702960 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010050 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004503 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.005999 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | 0.004664 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004503 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.007334 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.005999 | | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | -0.005114 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | 0.005346 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004664 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005346 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.006676 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.008514 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | 0.008514 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | 0.007346 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | -0.007658 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | 0.013266 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | -0.007431 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | 0.020429 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | -0.007461 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.008514 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006676 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007346 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008514 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005158 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.005958 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004755 | | 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.005958 | | 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.006495 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004755 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004755 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004755 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008693 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012844 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.019150 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007658 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.013266 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.020429 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007431 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007461 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.008693 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.012844 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019150 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.009351 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | -0.006976 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.018911 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | -0.004959 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | -0.005483 | | 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | 0.006976 | | 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | 0.004474 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.010422 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.012764 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | -0.004530 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.016304 | | 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | -0.006976 | | 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | -0.004474 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005726 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | -0.011849 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | -0.004474 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | -0.009100 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | 0.016093 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | -0.005726 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.004520 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.007026 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005726 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005726 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006976 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010422 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012764 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.018911 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011849 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004474 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004530 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009100 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016093 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004520 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007026 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004959 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.016304 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005483 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | 0.005483 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | -0.005483 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.007594 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.006893 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005407 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020912 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008400 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007594 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006893 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004882 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004458 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | 0.005407 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | 0.020912 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | -0.008400 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | 0.004882 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | -0.004458 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | 0.006685 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006685 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008598 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.008366 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.005963 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.006060 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.015435 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.011293 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.008180 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004787 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009163 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.007496 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008180 | | 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.007496 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004787 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008598 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.006060 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008366 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005963 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.009163 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.015435 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.011293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.004325 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= 1.089549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.074618 29.241855 2 1.089552 29.648216 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.165494630316203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0599 % Double Excitation Contribution (+/-): 0.7394 % / 99.2007 % ||T1||/||T2|| : 0.0245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.017290 | | 3 2 | 1 1 | 3 | | 0.017290 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.621739 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.733534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.004895 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9773 % Double Excitation Contribution (+/-): 0.1564 % / 0.8664 % ||T1||/||T2|| : 9.8376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.703422 | | 3 2 | 1 1 | 3 | | 0.703422 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004384 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004570 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004384 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005167 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004570 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005167 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006354 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008236 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005577 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010916 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006938 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004805 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006643 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011899 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007182 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019173 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007358 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005577 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010916 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004805 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006354 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006938 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008236 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004191 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007262 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004191 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008563 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007262 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008165 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011212 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.017776 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006643 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011899 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019173 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007182 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007358 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.008165 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011212 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017776 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006932 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016367 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004870 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005385 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.010683 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.012852 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014771 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005588 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011930 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004395 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009421 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016085 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005323 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004676 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.007144 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005588 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005323 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006932 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010683 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012852 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016367 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011930 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004395 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004493 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009421 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016085 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004676 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007144 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004870 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014771 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005385 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.007274 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006531 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005653 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004135 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020056 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008280 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007274 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006531 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004559 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004755 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004353 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005653 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004135 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020056 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008280 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004755 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004353 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004559 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006436 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006436 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.008211 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.008854 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005868 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.007409 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.013558 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008754 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.008617 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004696 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.005190 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007863 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008617 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005190 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008211 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007409 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008854 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005868 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004696 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007863 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.013558 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.004045 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.074618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.074911 29.249822 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.074911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.074905 29.249666 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.180141068153461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0600 % Double Excitation Contribution (+/-): 0.7393 % / 99.2007 % ||T1||/||T2|| : 0.0245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.017305 | | 3 2 | 1 1 | 3 | | 0.017305 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.621782 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.733482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.004900 Printed all double excitations greater than 0.199940 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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= 0.925066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7759226679 21.1139298343 2 0.8629908001 23.4831742325 3 0.9214768599 25.0746608742 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.479123881395410 @@ 5 2 -107.392055749179590 @@ 5 3 -107.333569689469641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1993 % Double Excitation Contribution : 3.8007 % ||T1||/||T2|| : 5.0310 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 | 13 | | 0.685841 | | 7 3 | 1 1 | 16 | | -0.685841 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079524 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1585 % Double Excitation Contribution : 4.8415 % ||T1||/||T2|| : 4.4334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.234142 | | 5 1 | 1 2 | 7 | | 0.856404 | | 6 2 | 1 1 | 13 | | -0.268394 | | 7 3 | 1 1 | 16 | | -0.268394 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.071119 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.050382 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082446 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046828 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046828 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195098 Printed all double excitations greater than 0.044007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4133 % Double Excitation Contribution : 4.5867 % ||T1||/||T2|| : 4.5609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.330017 | | 1 5 | 2 1 | 20 | | 0.314407 | | 5 1 | 1 2 | 7 | | 0.302407 | | 6 2 | 1 1 | 13 | | 0.568351 | | 7 3 | 1 1 | 16 | | 0.568351 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046940 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.044482 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.044482 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046940 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057439 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195359 Printed all double excitations greater than 0.042833 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= 0.921477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775926 21.114027 2 0.862990 23.483151 3 0.921479 25.074726 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.333567313987530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1993 % Double Excitation Contribution : 3.8007 % ||T1||/||T2|| : 5.0310 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 | 13 | | 0.685841 | | 7 3 | 1 1 | 16 | | -0.685841 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079524 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1585 % Double Excitation Contribution : 4.8415 % ||T1||/||T2|| : 4.4333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.234148 | | 5 1 | 1 2 | 7 | | 0.856410 | | 6 2 | 1 1 | 13 | | -0.268382 | | 7 3 | 1 1 | 16 | | -0.268382 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.071120 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.050382 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082447 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046829 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046829 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195098 Printed all double excitations greater than 0.044007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4133 % Double Excitation Contribution : 4.5867 % ||T1||/||T2|| : 4.5609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.330013 | | 1 5 | 2 1 | 20 | | 0.314409 | | 5 1 | 1 2 | 7 | | 0.302395 | | 6 2 | 1 1 | 13 | | 0.568355 | | 7 3 | 1 1 | 16 | | 0.568355 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046939 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.044482 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.044482 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046939 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057440 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195359 Printed all double excitations greater than 0.042833 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= 0.862990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775993 21.115853 2 0.863001 23.483456 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.392045395058176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2109 % Double Excitation Contribution : 3.7891 % ||T1||/||T2|| : 5.0390 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 | 13 | | 0.685882 | | 7 3 | 1 1 | 16 | | -0.685882 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079285 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1710 % Double Excitation Contribution : 4.8290 % ||T1||/||T2|| : 4.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.234097 | | 5 1 | 1 2 | 7 | | 0.856515 | | 6 2 | 1 1 | 13 | | -0.268362 | | 7 3 | 1 1 | 16 | | -0.268362 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.071029 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.050323 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082313 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046731 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046731 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195111 Printed all double excitations greater than 0.043950 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.775993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.776089 21.118446 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.478957922475402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2265 % Double Excitation Contribution : 3.7735 % ||T1||/||T2|| : 5.0498 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 | 13 | | 0.685939 | | 7 3 | 1 1 | 16 | | -0.685939 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078953 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196190 Printed all double excitations greater than 0.038851 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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= 0.805300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6931884561 18.8626174100 2 0.7362244069 20.0336852019 3 0.8052867108 21.9129660866 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.561858093185165 @@ 5 2 -107.518822142390519 @@ 5 3 -107.449759838533083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4269 % Double Excitation Contribution (+/-): 0.1447 % / 0.4283 % ||T1||/||T2|| : 13.1718 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 | 13 | | 0.680775 | | 7 3 | 1 1 | 16 | | 0.680775 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004906 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004906 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004540 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006770 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003375 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005101 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004834 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003151 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003401 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004862 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004776 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007848 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.007175 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.011244 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003353 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003903 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013950 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.011030 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003572 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003120 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008362 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004916 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004540 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004834 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003151 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007175 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011244 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003353 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003903 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009222 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011030 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007963 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013950 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006770 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003375 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005101 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003401 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004862 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004776 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007848 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006617 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004697 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003120 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003572 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003079 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004174 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004174 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005012 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003737 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005012 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008362 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004916 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003737 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004891 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004387 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004439 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004277 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003672 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007675 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007675 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003466 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011362 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011362 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006780 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005822 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003672 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003265 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003094 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004043 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003556 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004358 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003156 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003143 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003633 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004269 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006435 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009453 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003433 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004532 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007926 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007539 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003061 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004632 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009453 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003433 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003514 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007333 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005345 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004891 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004387 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004439 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004277 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011362 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003672 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003672 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007675 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003466 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011362 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006780 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005822 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003265 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003094 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004043 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007675 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003556 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004358 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003156 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003143 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003633 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009453 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003433 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007926 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007539 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003061 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004632 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004532 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004269 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006435 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009453 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003433 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007333 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003514 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005345 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004834 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004834 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009222 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004697 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007963 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003079 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.003028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3817 % Double Excitation Contribution (+/-): 0.1224 % / 0.4959 % ||T1||/||T2|| : 12.6777 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 | 13 | | -0.690813 | | 7 3 | 1 1 | 16 | | 0.690813 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003179 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003179 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003350 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003350 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004757 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.003547 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010244 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.010458 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005719 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004938 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003200 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003992 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004304 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004763 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007639 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.007738 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.012678 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003233 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003257 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.004150 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.014345 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011298 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003518 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008782 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005671 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006677 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005477 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004757 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.003547 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004938 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003200 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007738 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.012678 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003257 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004150 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008912 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011298 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010244 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.014345 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003735 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.010458 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005719 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003992 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004304 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004763 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007639 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004239 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008782 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003585 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005671 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003233 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003518 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003735 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003797 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003797 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004733 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003244 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004733 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006677 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005477 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003244 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.005066 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004496 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004612 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004199 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003585 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007877 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003994 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011645 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.007224 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006759 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.006071 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003540 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003455 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004145 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004367 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.004030 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003219 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003478 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005394 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004232 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006672 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003327 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009264 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003364 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004044 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004132 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.007815 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009534 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004036 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005522 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003327 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003801 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005256 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.005066 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004496 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004612 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004199 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007224 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003585 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007877 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003994 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011645 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006759 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006071 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003540 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003455 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004145 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004367 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004030 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004044 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003219 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003478 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005394 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009264 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003364 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003801 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007815 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009534 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004036 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005522 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004132 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004232 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006672 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003327 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003327 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005256 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004657 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006996 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005222 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003149 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006575 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004657 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006996 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005222 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.008912 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003585 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003149 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006575 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.004239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0816 % Double Excitation Contribution (+/-): 0.1636 % / 0.7548 % ||T1||/||T2|| : 10.3867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.437625 | | 5 1 | 1 2 | 7 | | 0.857369 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.020727 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.025225 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.025225 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.020960 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.020960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019167 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= 0.805287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693188 18.862617 2 0.736224 20.033685 3 0.805287 21.912966 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.449759848073569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4269 % Double Excitation Contribution (+/-): 0.1447 % / 0.4283 % ||T1||/||T2|| : 13.1718 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 | 13 | | 0.680775 | | 7 3 | 1 1 | 16 | | 0.680775 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004906 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004906 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004540 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006770 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003375 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005101 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004834 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003151 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003401 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004862 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004776 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007848 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.007175 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.011244 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003353 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003903 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013950 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.011030 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003572 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003120 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008362 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004916 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004540 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004834 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003151 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007175 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011244 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003353 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003903 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009222 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011030 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007963 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013950 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006770 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003375 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005101 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003401 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004862 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004776 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007848 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006617 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004697 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003120 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003572 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003079 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004174 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004174 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005012 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003737 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005012 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008362 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004916 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003737 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004891 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004387 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004439 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004277 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003672 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007675 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007675 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003466 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011362 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011362 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006780 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005822 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003672 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003265 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003094 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004043 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003556 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004358 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003156 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003143 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003633 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004269 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006435 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009453 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003433 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004532 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007926 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007539 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003061 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004632 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009453 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003433 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003514 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007333 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005345 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004891 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004387 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004439 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004277 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011362 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003672 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003672 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007675 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003466 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011362 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006780 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005822 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003265 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003094 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004043 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007675 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003556 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004358 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003156 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003143 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003633 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009453 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003433 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007926 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007539 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003061 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004632 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004532 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004269 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006435 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009453 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003433 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007333 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003514 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005345 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004834 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004834 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009222 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004697 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007963 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003079 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.003028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3817 % Double Excitation Contribution (+/-): 0.1224 % / 0.4959 % ||T1||/||T2|| : 12.6777 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 | 13 | | -0.690813 | | 7 3 | 1 1 | 16 | | 0.690813 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003179 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003179 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003350 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003350 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004757 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.003547 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010244 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.010458 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005719 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004938 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003200 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003992 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004304 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004763 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007639 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.007738 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.012678 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003233 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003257 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.004150 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.014345 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011298 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003518 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008782 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005671 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006677 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005477 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004757 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.003547 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004938 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003200 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007738 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.012678 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003257 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004150 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008912 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011298 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010244 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.014345 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003735 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.010458 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005719 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003992 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004304 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004763 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007639 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004239 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008782 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003585 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005671 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003233 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003518 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003735 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003797 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003797 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004733 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003244 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004733 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006677 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005477 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003244 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.005066 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004496 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004612 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004199 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003585 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007877 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003994 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011645 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.007224 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006759 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.006071 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003540 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003455 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004145 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004367 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.004030 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003219 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003478 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005394 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004232 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006672 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003327 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009264 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003364 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004044 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004132 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.007815 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009534 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004036 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005522 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003327 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003801 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005256 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.005066 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004496 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004612 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004199 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007224 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003585 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007877 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003994 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011645 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006759 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006071 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003540 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003455 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004145 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004367 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004030 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004044 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003219 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003478 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005394 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009264 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003364 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003801 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007815 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009534 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004036 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005522 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004132 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004232 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006672 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003327 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003327 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005256 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004657 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006996 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005222 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003149 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006575 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004657 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006996 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005222 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.008912 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003585 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003149 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006575 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.004239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0816 % Double Excitation Contribution (+/-): 0.1636 % / 0.7548 % ||T1||/||T2|| : 10.3867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.437625 | | 5 1 | 1 2 | 7 | | 0.857369 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.020727 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.025225 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.025225 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.020960 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.020960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019167 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= 0.736224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693202 18.862984 2 0.736249 20.034351 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.518797659264393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4278 % Double Excitation Contribution (+/-): 0.1445 % / 0.4277 % ||T1||/||T2|| : 13.1817 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 | 13 | | 0.680778 | | 7 3 | 1 1 | 16 | | 0.680778 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004902 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004902 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004532 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006758 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003370 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005100 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004832 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003151 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003396 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004855 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004773 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007842 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.007160 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.011223 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003353 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003903 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013934 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.011014 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003573 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003121 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008354 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004914 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004532 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004832 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003151 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007160 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011223 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003353 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003903 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009205 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011014 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007962 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013934 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006758 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003370 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005100 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003396 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004855 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004773 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007842 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006606 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004696 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003121 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003573 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003078 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004172 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004172 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005012 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003735 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005012 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008354 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004914 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003735 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004888 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004385 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004434 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004277 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003671 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007674 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007674 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003462 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011358 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011358 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006774 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005819 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003671 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003262 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003093 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004042 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003553 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004353 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003154 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003143 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003633 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004267 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006433 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009451 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003433 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004531 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007910 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007530 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003055 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004630 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009451 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003433 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003513 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007332 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005345 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004888 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004385 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004434 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004277 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011358 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003671 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003671 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007674 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003462 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011358 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006774 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005819 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003262 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003093 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004042 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007674 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003553 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004353 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003154 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003143 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003633 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009451 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003433 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007910 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007530 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003055 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004630 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004531 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004267 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006433 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009451 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003433 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007332 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003513 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005345 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004832 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004832 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009205 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004696 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007962 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003078 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.003026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3826 % Double Excitation Contribution (+/-): 0.1222 % / 0.4952 % ||T1||/||T2|| : 12.6875 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 | 13 | | -0.690820 | | 7 3 | 1 1 | 16 | | 0.690820 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003178 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003178 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003348 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003348 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004749 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.003545 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010243 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.010444 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005718 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004935 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003200 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003987 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004299 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004759 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007634 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.007720 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.012658 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003228 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003256 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.004150 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.014326 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011277 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003519 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008776 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005670 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006671 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005474 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004749 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.003545 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004935 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003200 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007720 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.012658 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003256 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004150 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008896 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011277 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010243 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.014326 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003735 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.010444 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005718 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003987 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004299 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004759 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007634 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004234 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008776 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003586 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005670 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003228 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003519 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003735 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003794 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003794 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004733 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003243 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004733 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006671 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005474 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003243 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.005062 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004494 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004606 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004199 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003585 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007874 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003990 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011640 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.007220 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006752 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.006069 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003537 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003454 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004145 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004364 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.004025 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003218 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003477 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005393 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004231 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006670 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003326 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009261 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003364 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004043 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004130 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.007799 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009522 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004032 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005519 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003326 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003801 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005256 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.005062 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004494 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004606 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004199 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007220 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003585 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007874 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003990 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011640 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006752 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006069 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003537 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003454 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004145 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004364 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004025 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004043 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003218 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003477 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005393 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009261 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003364 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003801 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007799 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009522 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004032 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005519 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004130 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004231 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006670 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003326 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003326 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005256 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004655 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006994 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005220 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003148 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006574 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004655 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006994 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005220 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.008896 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003586 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003148 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006574 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.004234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.003143 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.693202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693195 18.862799 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.561851402387546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4278 % Double Excitation Contribution (+/-): 0.1445 % / 0.4277 % ||T1||/||T2|| : 13.1817 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 | 13 | | 0.680778 | | 7 3 | 1 1 | 16 | | 0.680778 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004902 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004902 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004532 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006758 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003370 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005100 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004832 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003151 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003396 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004855 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004773 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007842 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.007160 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.011223 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003353 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003903 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013934 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.011014 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003573 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003121 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008354 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004914 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004532 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004832 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003151 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007160 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011223 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003353 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003903 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009205 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011014 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007962 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013934 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006758 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003370 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005100 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003396 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004855 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004773 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007842 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006606 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004696 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003121 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003573 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003078 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004172 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004172 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005012 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003735 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005012 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008354 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004914 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003735 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004888 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004385 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004434 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004277 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003671 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007674 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007674 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003462 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011358 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011358 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006774 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005819 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003671 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003262 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003093 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004042 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003553 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004353 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003154 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003143 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003633 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004267 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006433 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009451 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003433 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004531 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007910 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007530 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003055 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004630 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009451 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003433 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003513 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007332 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005345 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004888 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004385 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004434 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004277 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011358 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003671 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003671 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007674 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003462 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011358 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006774 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005819 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003262 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003093 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004042 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007674 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003553 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004353 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003154 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003143 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003633 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009451 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003433 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007910 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007530 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003055 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004630 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004531 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004267 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006433 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009451 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003433 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007332 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003513 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005345 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004832 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004832 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009205 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004696 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007962 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003078 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.003026 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 1.099354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6000165048 16.3272796445 2 0.9339731620 25.4147025533 3 1.0966734692 29.8420031228 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.655030044522604 @@ 6 2 -107.321073387314044 @@ 6 3 -107.158373080144486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9443 % Double Excitation Contribution : 5.0557 % ||T1||/||T2|| : 4.3336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.963463 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.123363 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050018 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.080979 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194879 Printed all double excitations greater than 0.044970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0130 % Double Excitation Contribution : 4.9870 % ||T1||/||T2|| : 4.3649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.971094 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.081411 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.077698 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065971 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066766 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194949 Printed all double excitations greater than 0.044663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2966 % Double Excitation Contribution : 5.7034 % ||T1||/||T2|| : 4.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.967016 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066410 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.077218 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.060359 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.052843 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.064541 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.095138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194213 Printed all double excitations greater than 0.047764 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= 1.096673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600015 16.327245 2 0.933973 25.414687 3 1.096675 29.842035 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.158371925438374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9443 % Double Excitation Contribution : 5.0557 % ||T1||/||T2|| : 4.3336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.963463 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.123363 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050018 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.080979 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194879 Printed all double excitations greater than 0.044970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0130 % Double Excitation Contribution : 4.9870 % ||T1||/||T2|| : 4.3649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.971094 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.081411 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.077698 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065971 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066766 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194949 Printed all double excitations greater than 0.044663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2966 % Double Excitation Contribution : 5.7034 % ||T1||/||T2|| : 4.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.967016 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066410 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.077218 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.060359 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.052843 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.064541 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.095138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194213 Printed all double excitations greater than 0.047764 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= 0.933973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599989 16.326538 2 0.933982 25.414943 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 -107.321064552026442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9797 % Double Excitation Contribution : 5.0203 % ||T1||/||T2|| : 4.3496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.963650 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.122766 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049938 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.080526 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194915 Printed all double excitations greater than 0.044812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0472 % Double Excitation Contribution : 4.9528 % ||T1||/||T2|| : 4.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.971280 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.080968 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.077313 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065641 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066522 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194984 Printed all double excitations greater than 0.044510 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599958 16.325678 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.655088897537027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0414 % Double Excitation Contribution : 4.9586 % ||T1||/||T2|| : 4.3780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.963976 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.121725 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049782 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.079752 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194978 Printed all double excitations greater than 0.044536 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 1.085289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5367146628 14.6047488995 2 0.9189387949 25.0055966136 3 1.0832795546 29.4775361660 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.718331886567512 @@ 6 2 -107.336107754420809 @@ 6 3 -107.171766994765463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9443 % Double Excitation Contribution (+/-): 0.2093 % / 0.8464 % ||T1||/||T2|| : 9.6813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.978922 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023053 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043276 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022951 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025248 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7206 % Double Excitation Contribution (+/-): 0.1861 % / 1.0933 % ||T1||/||T2|| : 8.7840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.983652 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.040167 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.040269 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.024716 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3814 % Double Excitation Contribution (+/-): 0.2786 % / 1.3401 % ||T1||/||T2|| : 7.7962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.983206 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.029438 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.040562 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.032256 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026881 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037556 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.034102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025445 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= 1.083280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536713 14.604701 2 0.918937 25.005548 3 1.083278 29.477493 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.171768575934692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9443 % Double Excitation Contribution (+/-): 0.2093 % / 0.8464 % ||T1||/||T2|| : 9.6813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.978922 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023053 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043276 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022951 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025248 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7206 % Double Excitation Contribution (+/-): 0.1861 % / 1.0933 % ||T1||/||T2|| : 8.7840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.983652 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.040167 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.040269 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.024716 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3814 % Double Excitation Contribution (+/-): 0.2786 % / 1.3401 % ||T1||/||T2|| : 7.7962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.983206 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.029438 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.040562 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.032256 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026881 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037556 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.034102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025445 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= 0.918937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536714 14.604736 2 0.918943 25.005716 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.336103354811343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9507 % Double Excitation Contribution (+/-): 0.2080 % / 0.8413 % ||T1||/||T2|| : 9.7107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.978964 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.022944 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043070 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022915 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025159 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7286 % Double Excitation Contribution (+/-): 0.1848 % / 1.0866 % ||T1||/||T2|| : 8.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.983712 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.039973 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.040088 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.024613 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022551 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536731 14.605191 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.718315643239748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9634 % Double Excitation Contribution (+/-): 0.2055 % / 0.8310 % ||T1||/||T2|| : 9.7709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.979051 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.022730 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.042637 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022830 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025003 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020363 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 1.099354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6000165048 16.3272796445 2 0.9339731620 25.4147025533 3 1.0966734692 29.8420031228 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.655030044522604 @@ 7 2 -107.321073387314044 @@ 7 3 -107.158373080144486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9443 % Double Excitation Contribution : 5.0557 % ||T1||/||T2|| : 4.3336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.963463 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.080979 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050018 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.123363 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194879 Printed all double excitations greater than 0.044970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0130 % Double Excitation Contribution : 4.9870 % ||T1||/||T2|| : 4.3649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.971094 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.077698 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.081411 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065971 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066766 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194949 Printed all double excitations greater than 0.044663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2966 % Double Excitation Contribution : 5.7034 % ||T1||/||T2|| : 4.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.967016 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066410 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.077218 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.064541 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.052843 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.060359 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.095138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194213 Printed all double excitations greater than 0.047764 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= 1.096673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600015 16.327245 2 0.933973 25.414687 3 1.096675 29.842035 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.158371925438374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9443 % Double Excitation Contribution : 5.0557 % ||T1||/||T2|| : 4.3336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.963463 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.080979 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050018 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.123363 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194879 Printed all double excitations greater than 0.044970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0130 % Double Excitation Contribution : 4.9870 % ||T1||/||T2|| : 4.3649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.971094 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.077698 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.081411 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065971 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066766 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194949 Printed all double excitations greater than 0.044663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2966 % Double Excitation Contribution : 5.7034 % ||T1||/||T2|| : 4.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.967016 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066410 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.077218 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.064541 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.052843 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.060359 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.095138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194213 Printed all double excitations greater than 0.047764 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= 0.933973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599989 16.326538 2 0.933982 25.414943 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 -107.321064552026442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9797 % Double Excitation Contribution : 5.0203 % ||T1||/||T2|| : 4.3496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.963650 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.080526 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049938 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.122766 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194915 Printed all double excitations greater than 0.044812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0472 % Double Excitation Contribution : 4.9528 % ||T1||/||T2|| : 4.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.971280 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.077313 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.080968 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065641 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066522 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194984 Printed all double excitations greater than 0.044510 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599958 16.325678 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.655088897537013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0414 % Double Excitation Contribution : 4.9586 % ||T1||/||T2|| : 4.3780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.963976 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.079752 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049782 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.121725 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194978 Printed all double excitations greater than 0.044536 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 1.085289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5367146628 14.6047488995 2 0.9189387949 25.0055966136 3 1.0832795546 29.4775361660 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.718331886567512 @@ 7 2 -107.336107754420809 @@ 7 3 -107.171766994765463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9443 % Double Excitation Contribution (+/-): 0.2093 % / 0.8464 % ||T1||/||T2|| : 9.6813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.978922 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023935 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043276 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022951 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023053 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7206 % Double Excitation Contribution (+/-): 0.1861 % / 1.0933 % ||T1||/||T2|| : 8.7840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.983652 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.040269 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.040167 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.024716 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3814 % Double Excitation Contribution (+/-): 0.2786 % / 1.3401 % ||T1||/||T2|| : 7.7962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.983206 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.029438 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.040562 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037556 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026881 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.032256 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.034102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025445 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= 1.083280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536713 14.604701 2 0.918937 25.005548 3 1.083278 29.477493 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.171768575934692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9443 % Double Excitation Contribution (+/-): 0.2093 % / 0.8464 % ||T1||/||T2|| : 9.6813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.978922 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023935 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043276 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022951 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023053 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7206 % Double Excitation Contribution (+/-): 0.1861 % / 1.0933 % ||T1||/||T2|| : 8.7840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.983652 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.040269 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.040167 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.024716 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3814 % Double Excitation Contribution (+/-): 0.2786 % / 1.3401 % ||T1||/||T2|| : 7.7962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.983206 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.029438 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.040562 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037556 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026881 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.032256 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.034102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025445 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= 0.918937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536714 14.604736 2 0.918943 25.005716 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.336103354811357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9507 % Double Excitation Contribution (+/-): 0.2080 % / 0.8413 % ||T1||/||T2|| : 9.7107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.978964 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023802 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043070 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022915 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.022944 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7286 % Double Excitation Contribution (+/-): 0.1848 % / 1.0866 % ||T1||/||T2|| : 8.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.983712 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.040088 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.039973 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.024613 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022551 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536731 14.605191 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.718315643239748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9634 % Double Excitation Contribution (+/-): 0.2055 % / 0.8310 % ||T1||/||T2|| : 9.7709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.979051 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023536 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.042637 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022830 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.022730 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020363 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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= 1.345088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7718500037 21.0031070018 2 0.7753644982 21.0987412641 3 1.2590776766 34.2612464081 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.483196545674062 @@ 8 2 -107.479682051095409 @@ 8 3 -106.995968872729634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7168 % Double Excitation Contribution : 2.2832 % ||T1||/||T2|| : 6.5420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.689204 | | 7 2 | 1 1 | 3 | | -0.689204 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030492 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197704 Printed all double excitations greater than 0.030221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1033 % Double Excitation Contribution : 3.8967 % ||T1||/||T2|| : 4.9662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.685493 | | 7 2 | 1 1 | 3 | | 0.685493 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081595 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0132 % Double Excitation Contribution : 99.9868 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.006298 | | 6 3 | 2 1 | 7 | | 0.005117 | | 7 2 | 1 1 | 3 | | -0.006298 | | 7 2 | 2 1 | 4 | | -0.005117 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.662105 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.662105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.002295 Printed all double excitations greater than 0.199987 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= 1.259078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771901 21.004501 2 0.775492 21.102209 3 1.261201 34.319013 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= 1.261201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771900 21.004479 2 0.775489 21.102137 3 1.261151 34.317667 Converged root to diff. 0.000049 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -106.993895439339795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7223 % Double Excitation Contribution : 2.2777 % ||T1||/||T2|| : 6.5501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.689227 | | 7 2 | 1 1 | 3 | | -0.689227 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030409 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197709 Printed all double excitations greater than 0.030184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1257 % Double Excitation Contribution : 3.8743 % ||T1||/||T2|| : 4.9811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.685572 | | 7 2 | 1 1 | 3 | | 0.685572 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081116 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196087 Printed all double excitations greater than 0.039366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0134 % Double Excitation Contribution : 99.9866 % ||T1||/||T2|| : 0.0116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.006161 | | 6 3 | 2 1 | 7 | | 0.005395 | | 7 2 | 1 1 | 3 | | -0.006161 | | 7 2 | 2 1 | 4 | | -0.005395 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.661725 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.661725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.002316 Printed all double excitations greater than 0.199987 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= 0.775489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.772172 21.011862 2 0.776089 21.118466 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= 0.776089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.772172 21.011856 2 0.776089 21.118451 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.478957736158648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7489 % Double Excitation Contribution : 2.2511 % ||T1||/||T2|| : 6.5896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.689326 | | 7 2 | 1 1 | 3 | | -0.689326 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030020 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197736 Printed all double excitations greater than 0.030007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2269 % Double Excitation Contribution : 3.7731 % ||T1||/||T2|| : 5.0501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.685939 | | 7 2 | 1 1 | 3 | | 0.685939 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078939 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196191 Printed all double excitations greater than 0.038849 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.772172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.772173 21.011895 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.482873611030087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7489 % Double Excitation Contribution : 2.2511 % ||T1||/||T2|| : 6.5896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.689326 | | 7 2 | 1 1 | 3 | | -0.689326 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030020 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197736 Printed all double excitations greater than 0.030007 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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= 1.172379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7360923666 20.0300922012 2 0.7635178448 20.7763774251 3 1.1015187545 29.9738500432 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.518954182741297 @@ 8 2 -107.491528704561588 @@ 8 3 -107.153527794825052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3755 % Double Excitation Contribution (+/-): 0.1240 % / 0.5005 % ||T1||/||T2|| : 12.6147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.690789 | | 7 2 | 1 1 | 3 | | 0.690789 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003361 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003361 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003183 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003183 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004948 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004475 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006029 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004046 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003982 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005142 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003586 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005142 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004046 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004948 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003814 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009013 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006029 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003814 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004475 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004268 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003982 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003249 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004733 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003249 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004733 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005080 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004503 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004647 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004201 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011668 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003587 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004030 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007241 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006802 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006088 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003560 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003458 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004147 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007892 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004391 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004067 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003229 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003479 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003802 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004052 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005398 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004238 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006686 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004138 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007929 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009612 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004066 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005538 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009279 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003368 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003328 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005259 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003330 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005080 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004503 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004647 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004201 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007892 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004030 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007241 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011668 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006802 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006088 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003587 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003560 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003458 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004147 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004391 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004067 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003229 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003479 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005398 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003330 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004052 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007929 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009612 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004066 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005538 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004138 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004238 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006686 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009279 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003368 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003802 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003328 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005259 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.007865 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.012837 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.010581 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007862 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004796 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005237 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003258 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004151 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005728 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006586 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.004014 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004324 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004784 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007666 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006710 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005484 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003559 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004663 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007012 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003200 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014892 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005772 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.011007 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004212 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004211 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004796 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003559 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004663 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007012 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003200 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.007865 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.012837 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005237 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003258 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004151 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006586 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009013 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.011007 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004211 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014892 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005772 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.010581 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005728 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.004014 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004324 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004784 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007666 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005484 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004268 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007862 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003586 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004212 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.003161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8337 % Double Excitation Contribution (+/-): 0.1578 % / 1.0085 % ||T1||/||T2|| : 9.2054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.692643 | | 7 2 | 1 1 | 3 | | 0.692643 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042280 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5674 % Double Excitation Contribution (+/-): 0.5601 % / 97.8726 % ||T1||/||T2|| : 0.1262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.095544 | | 8 1 | 1 2 | 2 | | -0.080509 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.676855 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.676855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.025039 Printed all double excitations greater than 0.198426 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= 1.101519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.736119 20.030805 2 0.763617 20.779085 3 1.102835 30.009674 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= 1.102835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.736119 20.030808 2 0.763617 20.779071 3 1.102812 30.009035 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.152234773031779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3767 % Double Excitation Contribution (+/-): 0.1237 % / 0.4996 % ||T1||/||T2|| : 12.6270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.690798 | | 7 2 | 1 1 | 3 | | 0.690798 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003358 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003358 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003182 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003182 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004944 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004474 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006027 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004047 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003981 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005142 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003586 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005142 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004047 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004944 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003811 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008993 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006027 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003811 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004474 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004261 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003981 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003248 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004733 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003248 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004733 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005075 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004502 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004640 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004200 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011663 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003587 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004025 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007236 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006794 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006086 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003557 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003457 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004147 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007889 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004387 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004061 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003227 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003478 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003802 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004050 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005397 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004237 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006684 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004136 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007908 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009598 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004060 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005535 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009276 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003368 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003328 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005259 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003329 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005075 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004502 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004640 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004200 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007889 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004025 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007236 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011663 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006794 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006086 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003587 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003557 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003457 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004147 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004387 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004061 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003227 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003478 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005397 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003329 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004050 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007908 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009598 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004060 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005535 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004136 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004237 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006684 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009276 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003368 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003802 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003328 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005259 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.007842 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.012811 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.010563 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007853 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004786 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005234 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003257 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004151 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005727 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006584 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.004008 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004317 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004779 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007659 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006702 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005481 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003557 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004661 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007009 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003200 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014865 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005773 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.010984 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004205 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004211 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004786 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003557 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004661 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007009 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003200 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.007842 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.012811 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005234 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003257 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004151 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006584 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008993 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.010984 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004211 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014865 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005773 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.010563 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005727 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.004008 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004317 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004779 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007659 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005481 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004261 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007853 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003586 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004205 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.003158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8388 % Double Excitation Contribution (+/-): 0.1574 % / 1.0039 % ||T1||/||T2|| : 9.2258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.692663 | | 7 2 | 1 1 | 3 | | 0.692663 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042091 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5743 % Double Excitation Contribution (+/-): 0.5590 % / 97.8667 % ||T1||/||T2|| : 0.1265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.095794 | | 8 1 | 1 2 | 2 | | -0.080626 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.676775 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.676775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.025094 Printed all double excitations greater than 0.198420 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= 0.763617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.736237 20.034032 2 0.764044 20.790682 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= 0.764044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.736237 20.034032 2 0.764043 20.790678 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 -107.491003172005207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3822 % Double Excitation Contribution (+/-): 0.1223 % / 0.4955 % ||T1||/||T2|| : 12.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.690820 | | 7 2 | 1 1 | 3 | | 0.690820 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003348 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003348 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003179 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003179 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004938 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004474 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006022 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004049 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003975 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005140 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003585 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005140 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004049 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004938 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003794 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008898 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006022 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003794 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004474 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004239 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003975 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003243 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004733 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003243 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004733 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005066 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004496 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004608 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004200 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011643 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003583 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003993 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007224 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006755 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006071 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003538 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003456 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004145 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007875 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004364 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004026 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003219 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003478 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003801 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004043 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005393 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004232 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006670 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003148 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004132 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007802 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009524 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004034 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005519 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009262 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003364 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003327 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005256 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003327 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005066 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004496 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004608 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004200 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007875 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003993 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007224 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011643 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006755 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006071 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003583 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003538 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003456 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004145 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004364 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004026 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003219 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003478 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005393 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003327 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004043 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007802 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009524 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004034 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005519 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004132 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004232 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006670 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009262 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003364 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003801 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003148 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003327 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005256 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.007725 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.012667 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.010453 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007826 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004753 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005220 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003258 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004151 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005720 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006574 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003989 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004300 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004762 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007637 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006671 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005476 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003545 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004657 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006995 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003202 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014742 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005776 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.010872 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004188 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004216 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004753 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003545 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004657 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006995 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003202 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.007725 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.012667 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005220 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003258 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004151 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006574 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008898 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.010872 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004216 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014742 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005776 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.010453 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005720 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003989 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004300 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004762 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007637 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005476 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004239 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007826 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003585 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004188 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8602 % Double Excitation Contribution (+/-): 0.1555 % / 0.9843 % ||T1||/||T2|| : 9.3130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.692742 | | 7 2 | 1 1 | 3 | | 0.692742 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.041285 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.041285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021353 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.736237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.736236 20.034006 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.518810340444546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3822 % Double Excitation Contribution (+/-): 0.1223 % / 0.4955 % ||T1||/||T2|| : 12.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.690820 | | 7 2 | 1 1 | 3 | | 0.690820 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003348 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003348 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003179 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003179 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004938 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004474 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006022 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004049 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003975 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005140 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003585 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005140 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004049 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004938 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003794 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008898 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006022 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003794 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004474 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004239 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003975 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003243 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004733 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003243 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004733 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005066 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004496 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004608 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004200 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011643 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003583 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003993 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007224 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006755 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006071 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003538 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003456 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004145 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007875 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004364 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004026 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003219 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003478 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003801 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004043 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005393 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004232 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006670 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003148 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004132 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007802 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009524 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004034 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005519 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009262 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003364 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003327 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005256 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003327 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005066 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004496 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004608 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004200 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007875 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003993 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007224 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011643 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006755 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006071 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003583 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003538 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003456 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004145 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004364 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004026 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003219 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003478 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005393 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003327 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004043 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007802 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009524 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004034 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005519 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004132 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004232 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006670 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009262 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003364 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003801 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003148 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003327 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005256 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.007725 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.012667 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.010453 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007826 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004753 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005220 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003258 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004151 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005720 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006574 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003989 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004300 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004762 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007637 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006671 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005476 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003545 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004657 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006995 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003202 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014742 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005776 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.010872 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004188 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004216 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004753 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003545 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004657 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006995 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003202 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.007725 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.012667 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005220 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003258 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004151 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006574 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008898 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.010872 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004216 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014742 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005776 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.010453 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005720 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003989 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004300 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004762 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007637 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005476 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004239 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007826 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003585 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004188 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003144 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.0082895335 Total MP2 energy: -108.2350851271 Total CC2 energy: -108.2358789073 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9097015 | 24.75424 | 199656.410 | 97.32 | | ^1Ag | 2 | 0.9774835 | 26.59868 | 214532.827 | 96.35 | | ^1Ag | 3 | 1.1037747 | 30.03524 | 242250.540 | 96.72 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8103689 | 22.05126 | 177855.405 | 99.57 | | ^3Ag | 2 | 0.9597501 | 26.11613 | 210640.800 | 98.73 | | ^3Ag | 3 | 1.0143673 | 27.60234 | 222627.888 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6573837 | 17.88832 | 144279.045 | 96.96 | | ^1B3u | 2 | 0.9341017 | 25.41820 | 205011.630 | 97.30 | | ^1B3u | 3 | 1.1747270 | 31.96595 | 257822.766 | 97.62 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5501324 | 14.96986 | 120740.107 | 99.33 | | ^3B3u | 2 | 0.9054921 | 24.63969 | 198732.544 | 99.21 | | ^3B3u | 3 | 1.1519224 | 31.34540 | 252817.752 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6573837 | 17.88832 | 144279.045 | 96.96 | | ^1B2u | 2 | 0.9341017 | 25.41820 | 205011.630 | 97.30 | | ^1B2u | 3 | 1.1747270 | 31.96595 | 257822.766 | 97.62 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5501324 | 14.96986 | 120740.107 | 99.33 | | ^3B2u | 2 | 0.9054921 | 24.63969 | 198732.544 | 99.21 | | ^3B2u | 3 | 1.1519224 | 31.34540 | 252817.752 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1251658 | 30.61732 | 246945.343 | 98.12 | | ^1B1g | 2 | 1.1293692 | 30.73170 | 247867.879 | 98.22 | | ^1B1g | 3 | 1.7873896 | 48.63735 | 392286.675 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1018984 | 29.98418 | 241838.734 | 99.50 | | ^3B1g | 2 | 1.1307251 | 30.76860 | 248165.482 | 99.44 | | ^3B1g | 3 | 1.7717121 | 48.21074 | 388845.864 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7848358 | 21.35647 | 172251.551 | 98.14 | | ^1B1u | 2 | 0.8679557 | 23.61828 | 190494.262 | 97.19 | | ^1B1u | 3 | 0.9297512 | 25.29982 | 204056.793 | 97.43 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6975473 | 18.98123 | 153093.937 | 99.59 | | ^3B1u | 2 | 0.7395351 | 20.12377 | 162309.184 | 99.56 | | ^3B1u | 3 | 0.8086639 | 22.00486 | 177481.203 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6036201 | 16.42534 | 132479.300 | 97.11 | | ^1B2g | 2 | 0.9391586 | 25.55581 | 206121.489 | 97.33 | | ^1B2g | 3 | 1.1086760 | 30.16861 | 243326.262 | 97.02 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5386313 | 14.65690 | 118215.914 | 99.30 | | ^3B2g | 2 | 0.9240168 | 25.14378 | 202798.241 | 99.25 | | ^3B2g | 3 | 1.0935805 | 29.75784 | 240013.184 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6036201 | 16.42534 | 132479.300 | 97.11 | | ^1B3g | 2 | 0.9391586 | 25.55581 | 206121.489 | 97.33 | | ^1B3g | 3 | 1.1086760 | 30.16861 | 243326.262 | 97.02 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5386313 | 14.65690 | 118215.914 | 99.30 | | ^3B3g | 2 | 0.9240168 | 25.14378 | 202798.241 | 99.25 | | ^3B3g | 3 | 1.0935805 | 29.75784 | 240013.184 | 99.09 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7758034 | 21.11068 | 170269.168 | 98.48 | | ^1Au | 2 | 0.7848366 | 21.35649 | 172251.720 | 98.14 | | ^1Au | 3 | 1.5255356 | 41.51193 | 334816.354 | 96.62 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7395359 | 20.12379 | 162309.357 | 99.56 | | ^3Au | 2 | 0.7742115 | 21.06737 | 169919.781 | 99.42 | | ^3Au | 3 | 1.4974644 | 40.74808 | 328655.443 | 99.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.3261773574 2 ^1Ag -107.2583954160 3 ^1Ag -107.1321042209 1 ^3Ag -107.4255100499 2 ^3Ag -107.2761287975 3 ^3Ag -107.2215116029 1 ^1B3u -107.5784952011 2 ^1B3u -107.3017771817 3 ^1B3u -107.0611519407 1 ^3B3u -107.6857464977 2 ^3B3u -107.3303868014 3 ^3B3u -107.0839564594 1 ^1B2u -107.5784952011 2 ^1B2u -107.3017771817 3 ^1B2u -107.0611519407 1 ^3B2u -107.6857464977 2 ^3B2u -107.3303868014 3 ^3B2u -107.0839564594 1 ^1B1g -107.1107131239 2 ^1B1g -107.1065097437 3 ^1B1g -106.4484892834 1 ^3B1g -107.1339805468 2 ^3B1g -107.1051537615 3 ^3B1g -106.4641667741 1 ^1B1u -107.4510430865 2 ^1B1u -107.3679231769 3 ^1B1u -107.3061277401 1 ^3B1u -107.5383315971 2 ^3B1u -107.4963438440 3 ^3B1u -107.4272150370 1 ^1B2g -107.6322587965 2 ^1B2g -107.2967202916 3 ^1B2g -107.1272028719 1 ^3B2g -107.6972475666 2 ^3B2g -107.3118621223 3 ^3B2g -107.1422983657 1 ^1B3g -107.6322587965 2 ^1B3g -107.2967202916 3 ^1B3g -107.1272028719 1 ^3B3g -107.6972475666 2 ^3B3g -107.3118621223 3 ^3B3g -107.1422983657 1 ^1Au -107.4600754854 2 ^1Au -107.4510423175 3 ^1Au -106.7103433355 1 ^3Au -107.4963430535 2 ^3Au -107.4616674118 3 ^3Au -106.7384145145 Total SCF energy: -108.0082895335 Total RSTAR energy: -108.2358789073 Total CCSD energy: -108.2500240837 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9033575 | 24.58161 | 198264.046 | 95.75 | | ^1Ag | 2 | 0.9744989 | 26.51746 | 213877.775 | 95.05 | | ^1Ag | 3 | 1.0944059 | 29.78030 | 240194.326 | 94.92 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8079302 | 21.98490 | 177320.186 | 99.34 | | ^3Ag | 2 | 0.9575526 | 26.05633 | 210158.508 | 98.53 | | ^3Ag | 3 | 1.0116535 | 27.52849 | 222032.277 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6503111 | 17.69586 | 142726.783 | 94.98 | | ^1B3u | 2 | 0.9264654 | 25.21041 | 203335.656 | 95.79 | | ^1B3u | 3 | 1.1653925 | 31.71194 | 255774.079 | 96.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5475639 | 14.89997 | 120176.376 | 99.07 | | ^3B3u | 2 | 0.8986992 | 24.45485 | 197241.684 | 98.87 | | ^3B3u | 3 | 1.1437965 | 31.12429 | 251034.315 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6503111 | 17.69586 | 142726.783 | 94.98 | | ^1B2u | 2 | 0.9264654 | 25.21041 | 203335.656 | 95.79 | | ^1B2u | 3 | 1.1653925 | 31.71194 | 255774.079 | 96.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5475639 | 14.89997 | 120176.376 | 99.07 | | ^3B2u | 2 | 0.8986992 | 24.45485 | 197241.684 | 98.87 | | ^3B2u | 3 | 1.1437965 | 31.12429 | 251034.315 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1138350 | 30.30899 | 244458.519 | 96.64 | | ^1B1g | 2 | 1.1170539 | 30.39658 | 245164.983 | 96.58 | | ^1B1g | 3 | 1.1754580 | 31.98584 | 257983.210 | 0.54 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0914785 | 29.70064 | 239551.850 | 99.11 | | ^3B1g | 2 | 1.1182946 | 30.43034 | 245437.285 | 98.99 | | ^3B1g | 3 | 1.1475078 | 31.22528 | 251848.845 | 0.11 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7782900 | 21.17835 | 170814.913 | 96.75 | | ^1B1u | 2 | 0.8635119 | 23.49735 | 189518.948 | 95.81 | | ^1B1u | 3 | 0.9250658 | 25.17232 | 203028.484 | 96.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6930092 | 18.85774 | 152097.946 | 99.48 | | ^3B1u | 2 | 0.7365883 | 20.04359 | 161662.442 | 99.44 | | ^3B1u | 3 | 0.8053001 | 21.91333 | 176742.945 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5993160 | 16.30822 | 131534.650 | 95.67 | | ^1B2g | 2 | 0.9332523 | 25.39509 | 204825.196 | 95.71 | | ^1B2g | 3 | 1.0993544 | 29.91496 | 241280.408 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5363378 | 14.59449 | 117712.542 | 99.08 | | ^3B2g | 2 | 0.9182439 | 24.98669 | 201531.244 | 98.89 | | ^3B2g | 3 | 1.0852888 | 29.53221 | 238193.353 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5993160 | 16.30822 | 131534.650 | 95.67 | | ^1B3g | 2 | 0.9332523 | 25.39509 | 204825.196 | 95.71 | | ^1B3g | 3 | 1.0993544 | 29.91496 | 241280.408 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5363378 | 14.59449 | 117712.542 | 99.08 | | ^3B3g | 2 | 0.9182439 | 24.98669 | 201531.244 | 98.89 | | ^3B3g | 3 | 1.0852888 | 29.53221 | 238193.353 | 98.66 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7732463 | 21.04110 | 169707.949 | 97.93 | | ^1Au | 2 | 0.7782900 | 21.17835 | 170814.913 | 96.75 | | ^1Au | 3 | 1.3450881 | 36.60171 | 295212.714 | 0.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7365880 | 20.04358 | 161662.383 | 99.44 | | ^3Au | 2 | 0.7664756 | 20.85686 | 168221.951 | 99.03 | | ^3Au | 3 | 1.1723787 | 31.90205 | 257307.376 | 2.05 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.3466666116 2 ^1Ag -107.2755252277 3 ^1Ag -107.1556181997 1 ^3Ag -107.4420938614 2 ^3Ag -107.2924714556 3 ^3Ag -107.2383705822 1 ^1B3u -107.5997130045 2 ^1B3u -107.3235586583 3 ^1B3u -107.0846316197 1 ^3B3u -107.7024602185 2 ^3B3u -107.3513248384 3 ^3B3u -107.1062275737 1 ^1B2u -107.5997130045 2 ^1B2u -107.3235586583 3 ^1B2u -107.0846316197 1 ^3B2u -107.7024602185 2 ^3B2u -107.3513248384 3 ^3B2u -107.1062275737 1 ^1B1g -107.1361891059 2 ^1B1g -107.1329702180 3 ^1B1g -107.0745660802 1 ^3B1g -107.1585455344 2 ^3B1g -107.1317295173 3 ^3B1g -107.1025163040 1 ^1B1u -107.4717340658 2 ^1B1u -107.3865122128 3 ^1B1u -107.3249582346 1 ^3B1u -107.5570148460 2 ^3B1u -107.5134357955 3 ^3B1u -107.4447239674 1 ^1B2g -107.6507081174 2 ^1B2g -107.3167718135 3 ^1B2g -107.1506696447 1 ^3B2g -107.7136862728 2 ^3B2g -107.3317801628 3 ^3B2g -107.1647353038 1 ^1B3g -107.6507081174 2 ^1B3g -107.3167718135 3 ^1B3g -107.1506696447 1 ^3B3g -107.7136862728 2 ^3B3g -107.3317801628 3 ^3B3g -107.1647353038 1 ^1Au -107.4767777658 2 ^1Au -107.4717340655 3 ^1Au -106.9049359754 1 ^3Au -107.5134360616 2 ^3Au -107.4835484696 3 ^3Au -107.0776454062 Total SCF energy: -108.0082895335 Total RSTAR energy: -108.2500240837 Total CC3 energy: -108.2550465493 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9035833 | 24.58775 | 198313.614 | 95.08 | | ^1Ag | 2 | 0.9749347 | 26.52932 | 213973.436 | 93.97 | | ^1Ag | 3 | 1.0931409 | 29.74588 | 239916.700 | 93.85 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8083827 | 21.99721 | 177419.486 | 99.26 | | ^3Ag | 2 | 0.9585266 | 26.08284 | 210372.275 | 98.22 | | ^3Ag | 3 | 1.0111970 | 27.51607 | 221932.094 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6503439 | 17.69676 | 142733.989 | 94.19 | | ^1B3u | 2 | 0.9268453 | 25.22074 | 203419.020 | 95.11 | | ^1B3u | 3 | 1.1625397 | 31.63431 | 255147.968 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5483039 | 14.92011 | 120338.803 | 98.96 | | ^3B3u | 2 | 0.8992584 | 24.47006 | 197364.396 | 98.70 | | ^3B3u | 3 | 1.1414769 | 31.06117 | 250525.224 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6503439 | 17.69676 | 142733.989 | 94.19 | | ^1B2u | 2 | 0.9268453 | 25.22074 | 203419.020 | 95.11 | | ^1B2u | 3 | 1.1625397 | 31.63431 | 255147.968 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5483039 | 14.92011 | 120338.803 | 98.96 | | ^3B2u | 2 | 0.8992584 | 24.47006 | 197364.396 | 98.70 | | ^3B2u | 3 | 1.1414769 | 31.06117 | 250525.224 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1038100 | 30.03620 | 242258.284 | 0.62 | | ^1B1g | 2 | 1.1116609 | 30.24983 | 243981.366 | 96.10 | | ^1B1g | 3 | 1.1149200 | 30.33852 | 244696.651 | 96.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0749055 | 29.24967 | 235914.482 | 0.06 | | ^3B1g | 2 | 1.0895519 | 29.64822 | 239129.004 | 98.98 | | ^3B1g | 3 | 1.1160882 | 30.37030 | 244953.040 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7760886 | 21.11845 | 170331.764 | 96.23 | | ^1B1u | 2 | 0.8630012 | 23.48346 | 189406.858 | 95.17 | | ^1B1u | 3 | 0.9214792 | 25.07473 | 202241.314 | 95.41 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6931951 | 18.86280 | 152138.748 | 99.43 | | ^3B1u | 2 | 0.7362489 | 20.03435 | 161587.952 | 99.38 | | ^3B1u | 3 | 0.8052867 | 21.91297 | 176740.000 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5999577 | 16.32568 | 131675.483 | 95.04 | | ^1B2g | 2 | 0.9339820 | 25.41494 | 204985.353 | 95.05 | | ^1B2g | 3 | 1.0966746 | 29.84203 | 240692.257 | 94.30 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5367309 | 14.60519 | 117798.817 | 98.96 | | ^3B2g | 2 | 0.9189432 | 25.00572 | 201684.717 | 98.73 | | ^3B2g | 3 | 1.0832780 | 29.47749 | 237752.032 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5999577 | 16.32568 | 131675.483 | 95.04 | | ^1B3g | 2 | 0.9339820 | 25.41494 | 204985.353 | 95.05 | | ^1B3g | 3 | 1.0966746 | 29.84203 | 240692.257 | 94.30 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5367309 | 14.60519 | 117798.817 | 98.96 | | ^3B3g | 2 | 0.9189432 | 25.00572 | 201684.717 | 98.73 | | ^3B3g | 3 | 1.0832780 | 29.47749 | 237752.032 | 98.38 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7721729 | 21.01189 | 169472.369 | 97.75 | | ^1Au | 2 | 0.7760888 | 21.11845 | 170331.805 | 96.23 | | ^1Au | 3 | 1.2611511 | 34.31767 | 276790.672 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7362362 | 20.03401 | 161585.169 | 99.38 | | ^3Au | 2 | 0.7640434 | 20.79068 | 167688.137 | 98.86 | | ^3Au | 3 | 1.1028118 | 30.00903 | 242039.206 | 1.57 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.3514632300 2 ^1Ag -107.2801118301 3 ^1Ag -107.1619056227 1 ^3Ag -107.4466638815 2 ^3Ag -107.2965199300 3 ^3Ag -107.2438495168 1 ^1B3u -107.6047026367 2 ^1B3u -107.3282012871 3 ^1B3u -107.0925068555 1 ^3B3u -107.7067426155 2 ^3B3u -107.3557881839 3 ^3B3u -107.1135696271 1 ^1B2u -107.6047026367 2 ^1B2u -107.3282012871 3 ^1B2u -107.0925068555 1 ^3B2u -107.7067426155 2 ^3B2u -107.3557881839 3 ^3B2u -107.1135696271 1 ^1B1g -107.1512365800 2 ^1B1g -107.1433856417 3 ^1B1g -107.1401265614 1 ^3B1g -107.1801410682 2 ^3B1g -107.1654946303 3 ^3B1g -107.1389583678 1 ^1B1u -107.4789579225 2 ^1B1u -107.3920453951 3 ^1B1u -107.3335673140 1 ^3B1u -107.5618514024 2 ^3B1u -107.5187976593 3 ^3B1u -107.4497598481 1 ^1B2g -107.6550888975 2 ^1B2g -107.3210645520 3 ^1B2g -107.1583719254 1 ^3B2g -107.7183156432 2 ^3B2g -107.3361033548 3 ^3B2g -107.1717685759 1 ^1B3g -107.6550888975 2 ^1B3g -107.3210645520 3 ^1B3g -107.1583719254 1 ^3B3g -107.7183156432 2 ^3B3g -107.3361033548 3 ^3B3g -107.1717685759 1 ^1Au -107.4828736110 2 ^1Au -107.4789577362 3 ^1Au -106.9938954393 1 ^3Au -107.5188103404 2 ^3Au -107.4910031720 3 ^3Au -107.1522347730 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 831.087 161.817 Date and time (Linux) : Wed Oct 9 09:07:50 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 51 seconds Total wall time used in DALTON: 2 minutes 42 seconds Date and time (Linux) : Wed Oct 9 09:07:50 2019 Host name : nazare014.cluster