************************************************************************ *************** 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 09:02:44 2019 Host name : nazare024.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 1.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.60000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.823307 0.000000 1.000000 0.000000 IC 2.823307 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179002.48 MHz ( 5.970880 cm-1) @ Nuclear repulsion energy : 40.833333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -16.032202 -1.436951 -0.278945 Huckel EHT eigenvalues for symmetry : 2 -0.759266 Huckel EHT eigenvalues for symmetry : 3 -0.759266 Huckel EHT eigenvalues for symmetry : 5 -15.709342 -0.763973 -0.056188 Huckel EHT eigenvalues for symmetry : 6 -0.258134 Huckel EHT eigenvalues for symmetry : 7 -0.258134 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:02:44 2019 Host name : nazare024.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 -105.784654699 4.60D+00 -1.06D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.944872 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.679292164 1.05D+00 -8.95D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.901272 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -106.724327492 2.02D-01 -4.50D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.913656 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -106.727778279 3.13D-02 -3.45D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914341 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -106.727879870 2.95D-03 -1.02D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914355 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -106.727880786 2.95D-04 -9.16D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914358 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -106.727880794 1.98D-05 -7.92D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914358 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -106.727880794 8.36D-07 -2.45D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 8 iterations ! @ Converged SCF energy, gradient: -106.727880794364 8.36D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.79464483 -1.63597773 -0.64339635 0.71225170 0.87477178 1.68323027 2.97240124 3.86359134 2 B3u -0.94775727 0.67181824 2.56806051 3 B2u -0.94775727 0.67181824 2.56806051 4 B1g 1.68323027 5 B1u -15.61441956 -0.59464512 0.62212140 1.63907056 2.50841294 2.70784032 4.83422416 8.96030953 6 B2g 0.46394721 1.29180887 3.99050374 7 B3g 0.46394721 1.29180887 3.99050374 8 Au 2.70784032 E(LUMO) : 0.46394721 au (symmetry 6) - E(HOMO) : -0.59464512 au (symmetry 5) ------------------------------------------ gap : 1.05859233 au NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS Largest off-diagonal Fock matrix element is 9.91D-04 --- Writing SIRIFC interface file CPU and wall time for SCF : 0.022 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -106.727880794364 @ Nuclear repulsion: 40.833333333333 @ Electronic energy: -147.561214127697 @ Final gradient norm: 0.000000836459 Date and time (Linux) : Wed Oct 9 09:02:44 2019 Host name : nazare024.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.6931 -0.1635 0.1097 0.0771 -0.2448 -0.0000 0.7199 2 N :s -0.0113 0.4915 0.3602 0.2845 -1.1549 -0.0000 1.5596 3 N :s 0.0106 -0.1636 0.1477 0.1295 1.7384 0.0000 -1.4311 4 N :pz -0.0219 -0.5113 0.7978 -0.5186 -0.2705 -0.0000 0.3701 5 N :pz 0.0080 0.2180 -0.1637 1.7712 -0.1703 -0.0000 0.9181 6 N :dxx -0.0026 -0.0023 0.0042 -0.0001 -0.1195 -0.2835 0.3825 7 N :dyy -0.0026 -0.0023 0.0042 -0.0001 -0.1195 0.2835 0.3825 8 N :dzz 0.0061 0.0551 -0.0629 -0.0489 -0.2738 -0.0000 -0.5649 Orbital 8 1 N :s 0.9743 2 N :s 4.3227 3 N :s -1.8134 4 N :pz 0.8220 5 N :pz -0.0731 6 N :dxx -0.3949 7 N :dyy -0.3949 8 N :dzz -1.1321 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.7174 0.6766 0.6591 2 N :px -0.2227 -0.9248 -0.4431 3 N :dxz -0.0522 -0.0580 0.7690 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.7174 0.6766 0.6591 2 N :py -0.2227 -0.9248 -0.4431 3 N :dyz -0.0522 -0.0580 0.7690 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.5670 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7207 -0.0127 -0.0340 0.5182 0.0084 0.0000 0.1487 2 N :s 0.0315 0.5253 0.2367 1.9702 -0.3565 0.0000 -1.1441 3 N :s 0.0058 -0.1793 18.8145 -25.8762 12.2491 -0.0000 -17.5343 4 N :pz -0.0151 0.3948 0.1446 0.9837 0.2376 -0.0000 0.3603 5 N :pz 0.0011 0.0806 -6.0875 6.1656 -3.5501 0.0000 4.3867 6 N :dxx -0.0023 0.0061 -0.0386 0.1259 -0.3585 -0.5302 0.8757 7 N :dyy -0.0023 0.0061 -0.0386 0.1259 -0.3585 0.5302 0.8757 8 N :dzz 0.0001 0.0018 0.0169 0.0984 0.3500 0.0000 0.6070 Orbital 8 1 N :s -2.8888 2 N :s -9.6263 3 N :s 5.7527 4 N :pz 4.1939 5 N :pz -1.8990 6 N :dxx 0.4067 7 N :dyy 0.4067 8 N :dzz -0.4285 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.4431 -0.9396 -2.4955 2 N :px 1.3630 1.9814 0.3344 3 N :dxz -0.0162 -0.3756 1.5627 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.4431 -0.9396 -2.4955 2 N :py 1.3630 1.9814 0.3344 3 N :dyz -0.0162 -0.3756 1.5627 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 1.0604 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:02:44 2019 Host name : nazare024.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 -15.7946 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6144 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 : -106.9344042546101292 Iter. 1: Coupled cluster CC2 energy : -106.9343911737258850 Iter. 2: Coupled cluster CC2 energy : -106.9349899599246072 Iter. 3: Coupled cluster CC2 energy : -106.9350217079996099 Iter. 4: Coupled cluster CC2 energy : -106.9350178780979235 Iter. 5: Coupled cluster CC2 energy : -106.9350180512600730 Iter. 6: Coupled cluster CC2 energy : -106.9350181033185407 Iter. 7: Coupled cluster CC2 energy : -106.9350181041505152 CC2 energy converged to within 0.10D-07 is -106.935018104151 Final 2-norm of the CC vector function: 5.28403914D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7278807944 Total MP2 energy: -106.9344042546 Total CC2 energy: -106.9350181042 +--------------------------------------------+ ! 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 0.8760299237 23.8379868345 2 0.9702224723 26.4010964635 3 1.0941471609 29.7732587788 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.058988180405322 @@ 1 2 -105.964795631827826 @@ 1 3 -105.840870943201494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5613 % Double Excitation Contribution : 2.4387 % ||T1||/||T2|| : 6.3250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.957640 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.045736 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.031288 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.050298 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.045183 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.037024 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.045183 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.037024 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.037193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.197546 Printed all double excitations greater than 0.031233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8838 % Double Excitation Contribution : 3.1162 % ||T1||/||T2|| : 5.5759 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 | | 0.946290 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.042712 | | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.035555 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.041273 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.043631 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.054753 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.041093 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.054753 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.041093 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.046580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1899 % Double Excitation Contribution : 2.8101 % ||T1||/||T2|| : 5.8810 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 | | 0.966656 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.039414 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.039414 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.047703 | | 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.038811 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.047703 | | 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.038811 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.043205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197170 Printed all double excitations greater than 0.033527 -------------------------- 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 0.7689698671 20.9247344992 2 0.9487474950 25.8167326044 3 1.0115473189 27.5256027408 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.166048237061560 @@ 1 2 -105.986270609160528 @@ 1 3 -105.923470785264044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6202 % Double Excitation Contribution (+/-): 0.1117 % / 0.2681 % ||T1||/||T2|| : 16.1949 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 | | -0.463332 | | 5 5 | 1 1 | 15 | | 0.860660 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.013582 | | 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.012356 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.013549 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.013549 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.014753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199620 Printed all double excitations greater than 0.012326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7730 % Double Excitation Contribution (+/-): 0.3742 % / 0.8527 % ||T1||/||T2|| : 8.9723 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 | | 0.879451 | | 5 5 | 1 1 | 15 | | 0.459791 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.031752 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.023680 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.023680 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.027976 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.027976 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.023732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1330 % Double Excitation Contribution (+/-): 0.2837 % / 0.5833 % ||T1||/||T2|| : 10.6930 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 | | 0.947213 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.019132 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.022799 | | 1 6 5 2 | 2 2 1 1 | 20 14 | (-) 624 | 0.019105 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.022799 | | 1 7 5 3 | 2 2 1 1 | 20 17 | (-) 627 | 0.019105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018623 ******************************************************************************* -------------------------- 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 0.6936771717 18.8759160367 2 0.8842716701 24.0622561597 3 1.2613204785 34.3222761535 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.241340932453369 @@ 2 2 -106.050746434099750 @@ 2 3 -105.673697625607105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5267 % Double Excitation Contribution : 2.4733 % ||T1||/||T2|| : 6.2795 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 | | 0.979895 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064437 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.040216 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.049200 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039090 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.046531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5357 % Double Excitation Contribution : 2.4643 % ||T1||/||T2|| : 6.2912 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 | | 0.982352 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.057084 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.037426 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.043948 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.046119 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.037205 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.046718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3676 % Double Excitation Contribution : 2.6324 % ||T1||/||T2|| : 6.0818 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 | | 0.981861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.045406 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.058158 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.065365 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.054099 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.034192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197350 Printed all double excitations greater than 0.032449 ******************************************************************************* -------------------------- 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 0.5892843081 16.0352417172 2 0.8566595591 23.3108924000 3 1.2450752263 33.8802203520 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.345733796030075 @@ 2 2 -106.078358545044836 @@ 2 3 -105.689942877892378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4509 % Double Excitation Contribution (+/-): 0.1374 % / 0.4118 % ||T1||/||T2|| : 13.4574 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 | | 0.981078 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017504 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.014931 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.022117 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018270 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.019646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2798 % Double Excitation Contribution (+/-): 0.1967 % / 0.5235 % ||T1||/||T2|| : 11.7412 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 | | 0.988534 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018486 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021459 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.023396 | | 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.018250 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.023367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2591 % Double Excitation Contribution (+/-): 0.1726 % / 0.5682 % ||T1||/||T2|| : 11.5748 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 | | 0.985588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | 0.019864 | | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.022558 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.029010 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.025194 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.025290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017215 ******************************************************************************* -------------------------- 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 0.6936771717 18.8759160367 2 0.8842716701 24.0622561597 3 1.2613204785 34.3222761535 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.241340932453369 @@ 3 2 -106.050746434099736 @@ 3 3 -105.673697625607105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5267 % Double Excitation Contribution : 2.4733 % ||T1||/||T2|| : 6.2795 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 | | 0.979895 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.049200 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039090 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.064437 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.040216 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.046531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5357 % Double Excitation Contribution : 2.4643 % ||T1||/||T2|| : 6.2912 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 | | 0.982352 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.057084 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.037205 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.043948 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.046718 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.037426 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.046119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3676 % Double Excitation Contribution : 2.6324 % ||T1||/||T2|| : 6.0818 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 | | 0.981861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.065365 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.045406 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.054099 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.058158 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.034192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197350 Printed all double excitations greater than 0.032449 ******************************************************************************* -------------------------- 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 0.5892843081 16.0352417172 2 0.8566595591 23.3108924000 3 1.2450752263 33.8802203520 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.345733796030061 @@ 3 2 -106.078358545044807 @@ 3 3 -105.689942877892378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4509 % Double Excitation Contribution (+/-): 0.1374 % / 0.4118 % ||T1||/||T2|| : 13.4574 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 | | 0.981078 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.022117 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018270 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017504 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.019646 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.014931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2798 % Double Excitation Contribution (+/-): 0.1967 % / 0.5235 % ||T1||/||T2|| : 11.7412 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 | | 0.988534 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018250 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021459 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.023367 | | 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.018486 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.023396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2591 % Double Excitation Contribution (+/-): 0.1726 % / 0.5682 % ||T1||/||T2|| : 11.5748 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 | | 0.985588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.025194 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.022558 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.025290 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.029010 | | 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | -0.019864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017215 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 5 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 1.1717896155 31.8860174403 2 1.1777385621 32.0478965129 3 1.7744510924 48.2852704369 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.763228488661326 @@ 4 2 -105.757279542023781 @@ 4 3 -105.160567011758573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0311 % Double Excitation Contribution : 1.9689 % ||T1||/||T2|| : 7.0562 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 | | 0.700094 | | 3 2 | 1 1 | 3 | | 0.700094 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.035573 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.032571 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.035573 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.032571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1160 % Double Excitation Contribution : 1.8840 % ||T1||/||T2|| : 7.2165 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 | | -0.700411 | | 3 2 | 1 1 | 3 | | 0.700411 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.030696 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.030696 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.030696 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.030696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198107 Printed all double excitations greater than 0.027452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3279 % Double Excitation Contribution : 2.6721 % ||T1||/||T2|| : 6.0352 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 | | 0.983381 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.081301 | | 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.043463 | | 7 1 2 5 | 1 5 1 1 | 3 23 | 735 | -0.035395 | | 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.043463 | | 6 1 3 5 | 1 5 1 1 | 6 23 | 738 | -0.040549 | | 4 1 5 5 | 1 4 1 1 | 9 22 | 732 | -0.035395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032693 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 5 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 1.1514788229 31.3333326599 2 1.1794867591 32.0954673736 3 1.7579513893 47.8362906757 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.783539281236443 @@ 4 2 -105.755531345008379 @@ 4 3 -105.177066714884674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4491 % Double Excitation Contribution (+/-): 0.1350 % / 0.4159 % ||T1||/||T2|| : 13.4356 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 | | 0.705060 | | 3 2 | 1 1 | 3 | | 0.705060 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004014 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.003793 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004094 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004014 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.003793 | | 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003605 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003605 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004094 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.003297 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008354 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005980 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010093 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005786 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003438 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006357 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009306 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.003444 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006071 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.008988 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.004128 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005980 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010093 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003438 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.003297 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.005786 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008354 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004381 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006237 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004381 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008746 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006237 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.003830 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.009062 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.009725 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006357 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.009306 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.008988 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.003444 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006071 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.004128 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.003830 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.009062 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.009725 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004391 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005739 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004840 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.014273 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003221 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003677 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.011076 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.012794 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003310 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.012774 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005310 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.008376 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009347 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.012955 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003863 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005410 | | 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.003968 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005677 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.007722 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005310 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.003863 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005410 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004391 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.005739 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004840 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.011076 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.012794 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.014273 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.008376 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003310 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009347 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.012955 | | 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.003968 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.005677 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.007722 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003221 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.012774 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003677 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.003181 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008139 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.004219 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.003181 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003149 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008139 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.004219 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003149 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003792 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003792 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.004175 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004551 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.003938 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.005756 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.004954 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.003835 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.005535 | | 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.003071 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.003835 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.004175 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.004551 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.003938 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.005535 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.005756 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.004954 | | 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.003071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.002969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.0955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3931 % Double Excitation Contribution (+/-): 0.1374 % / 0.4695 % ||T1||/||T2|| : 12.7969 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 | | -0.704953 | | 3 2 | 1 1 | 3 | | 0.704953 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016978 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.016978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4212 % Double Excitation Contribution (+/-): 0.1498 % / 0.4290 % ||T1||/||T2|| : 13.1067 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 | | 0.993134 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.021311 | | 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.017447 | | 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.021311 | | 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.020121 | | 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.017447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015215 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8605965803 23.4180241968 2 0.9507016367 25.8699075055 3 0.9554485471 25.9990775074 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.074421523833664 @@ 5 2 -105.984316467441161 @@ 5 3 -105.979569557070391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3711 % Double Excitation Contribution : 2.6289 % ||T1||/||T2|| : 6.0860 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 | | -0.410636 | | 5 1 | 1 2 | 7 | | 0.884404 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.062545 | | 7 1 3 1 | 1 1 1 2 | 16 6 | 131 | 0.032552 | | 7 1 3 1 | 3 1 1 2 | 18 6 | 133 | 0.032552 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.073353 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.035255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197354 Printed all double excitations greater than 0.032427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6887 % Double Excitation Contribution : 3.3113 % ||T1||/||T2|| : 5.4037 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 | | 0.897889 | | 5 1 | 1 2 | 7 | | 0.382526 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.041227 | | 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.040289 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.057798 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.057798 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.041227 | | 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.040289 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.065067 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.047049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196661 Printed all double excitations greater than 0.036394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9495 % Double Excitation Contribution : 2.0505 % ||T1||/||T2|| : 6.9115 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 | | 0.691781 | | 7 3 | 1 1 | 16 | | -0.691780 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.036730 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.036730 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.034214 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.034213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028639 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7792404340 21.2042108405 2 0.8837872304 24.0490738864 3 0.9187579191 25.0006747339 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.155777670187760 @@ 5 2 -106.051230873746150 @@ 5 3 -106.016260185002068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6214 % Double Excitation Contribution (+/-): 0.0996 % / 0.2790 % ||T1||/||T2|| : 16.2222 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 | | -0.568616 | | 1 5 | 2 1 | 20 | | -0.201791 | | 5 1 | 1 2 | 7 | | 0.779284 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.012653 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.013221 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.013221 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.014270 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.014270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199621 Printed all double excitations greater than 0.012305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5023 % Double Excitation Contribution (+/-): 0.1583 % / 0.3394 % ||T1||/||T2|| : 14.1390 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 | | 0.679912 | | 7 3 | 1 1 | 16 | | 0.679908 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.005160 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 242 | -0.003060 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004048 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.011691 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.005786 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003870 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005136 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.004281 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004694 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003785 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006123 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.009319 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.013297 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.004667 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003506 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003778 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004840 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013057 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010770 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003574 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.003371 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003304 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004356 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003907 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.005160 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (+) 302 | -0.003061 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.004048 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.005137 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.004280 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.009320 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.013298 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.004667 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003777 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004840 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.011275 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010766 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.005886 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013054 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.011697 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.005787 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003870 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.004694 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003785 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006123 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004580 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.003371 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004220 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003304 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003507 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003573 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004265 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004265 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.004356 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003907 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004567 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003787 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004728 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003768 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005095 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005096 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.002989 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009905 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009905 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005811 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005098 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003465 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003457 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | 0.003700 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003032 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004071 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004469 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.006797 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003031 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003707 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.008236 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.005105 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.004548 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.003290 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.006797 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003031 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003197 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006622 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003725 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004567 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003786 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004728 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003767 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009905 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005096 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.002988 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009905 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005809 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005098 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003464 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003457 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005096 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | 0.003701 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003032 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.006797 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003031 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.008241 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.005108 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004548 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.003290 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003708 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004072 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004469 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.006797 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003031 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006622 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003197 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003726 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.005137 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.005137 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.011277 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004219 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005886 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.002822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4904 % Double Excitation Contribution (+/-): 0.1410 % / 0.3685 % ||T1||/||T2|| : 13.9730 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 | | 0.690028 | | 7 3 | 1 1 | 16 | | -0.690039 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004846 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 242 | -0.003080 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004430 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.007300 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.011118 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.005780 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004418 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005352 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.004329 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004223 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004877 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003496 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004983 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.010076 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.013240 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003777 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.004060 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003921 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.004049 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004947 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013505 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.013693 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003638 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.005388 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004828 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005805 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004217 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004845 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (+) 302 | 0.003079 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.004428 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005351 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.004330 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.010080 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.013237 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003778 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.004063 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.004049 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004946 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009933 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.013697 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.007301 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013510 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.002931 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.011115 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.005779 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.004417 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.004223 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004876 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.003494 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.004984 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004173 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.005386 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003755 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004828 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003919 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003639 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.002931 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003151 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003154 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003973 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003973 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005805 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004216 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004690 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003872 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004713 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003888 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004711 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003018 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010019 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007566 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005997 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005431 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003555 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003438 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003048 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003223 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004105 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004102 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004604 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003035 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.006462 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003724 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009663 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.004547 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003594 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.002988 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003302 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003215 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003583 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004689 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.003873 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004714 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.003889 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007564 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.004711 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.003020 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.010017 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005999 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.005429 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003556 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003438 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.003050 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003224 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004106 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.006461 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003215 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.009658 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.004546 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003595 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002989 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003722 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004101 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004603 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003035 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003302 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003582 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004681 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.005497 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004142 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004682 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.005498 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009926 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003755 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004142 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.002855 ******************************************************************************* -------------------------- 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 0.6735976564 18.3295246322 2 0.8554083319 23.2768447758 3 1.1978926632 32.5963175012 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.261420447714187 @@ 6 2 -106.079609772247125 @@ 6 3 -105.737125440929631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3987 % Double Excitation Contribution : 2.6013 % ||T1||/||T2|| : 6.1190 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 | | 0.974136 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.062434 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.039405 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.047250 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.038019 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.045507 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.032372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7790 % Double Excitation Contribution : 2.2210 % ||T1||/||T2|| : 6.6351 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 | | 0.984902 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.036705 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.046469 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.046415 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.037154 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058589 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.038752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197767 Printed all double excitations greater than 0.029806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9519 % Double Excitation Contribution : 3.0481 % ||T1||/||T2|| : 5.6398 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 | | 0.980737 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.066485 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.055521 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.049382 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.074133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196928 Printed all double excitations greater than 0.034918 ******************************************************************************* -------------------------- 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 0.6114221813 16.6376438900 2 0.8428275868 22.9345052871 3 1.1826172988 32.1806536909 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.323595922845811 @@ 6 2 -106.092190517353714 @@ 6 3 -105.752400805355194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3602 % Double Excitation Contribution (+/-): 0.1739 % / 0.4659 % ||T1||/||T2|| : 12.4618 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 | | 0.977078 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.017770 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.022612 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.018504 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.015998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3804 % Double Excitation Contribution (+/-): 0.1582 % / 0.4614 % ||T1||/||T2|| : 12.6643 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 | | 0.989077 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.018142 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.022939 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022935 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.018304 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.019567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0639 % Double Excitation Contribution (+/-): 0.2629 % / 0.6732 % ||T1||/||T2|| : 10.2871 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 | | 0.986104 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.024972 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.033073 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.028810 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.024525 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.027483 | | 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.023294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019351 ******************************************************************************* -------------------------- 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 0.6735976564 18.3295246322 2 0.8554083319 23.2768447758 3 1.1978926632 32.5963175012 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.261420447714173 @@ 7 2 -106.079609772247125 @@ 7 3 -105.737125440929645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3987 % Double Excitation Contribution : 2.6013 % ||T1||/||T2|| : 6.1190 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 | | 0.974136 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.047250 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.039405 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.038019 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.062434 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.045507 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.032372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7790 % Double Excitation Contribution : 2.2210 % ||T1||/||T2|| : 6.6351 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 | | 0.984902 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.037154 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.036705 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.046415 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.046469 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058589 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.038752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197767 Printed all double excitations greater than 0.029806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9519 % Double Excitation Contribution : 3.0481 % ||T1||/||T2|| : 5.6398 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 | | 0.980737 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.066485 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.049382 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.055521 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.074133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196928 Printed all double excitations greater than 0.034918 ******************************************************************************* -------------------------- 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 0.6114221813 16.6376438900 2 0.8428275868 22.9345052871 3 1.1826172988 32.1806536909 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.323595922845811 @@ 7 2 -106.092190517353700 @@ 7 3 -105.752400805355222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3602 % Double Excitation Contribution (+/-): 0.1739 % / 0.4659 % ||T1||/||T2|| : 12.4618 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 | | 0.977078 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.022612 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.017770 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.018504 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.015998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3804 % Double Excitation Contribution (+/-): 0.1582 % / 0.4614 % ||T1||/||T2|| : 12.6643 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 | | 0.989077 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.018304 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.018142 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022935 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.022939 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.019567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0639 % Double Excitation Contribution (+/-): 0.2629 % / 0.6732 % ||T1||/||T2|| : 10.2871 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 | | 0.986104 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.024972 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.033073 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.023294 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.024525 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.028810 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.027483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019351 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9512799183 25.8856433476 2 0.9554486851 25.9990812631 3 1.6891856712 45.9650803000 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.983738185869456 @@ 8 2 -105.979569419053050 @@ 8 3 -105.245832432986219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2709 % Double Excitation Contribution : 1.7291 % ||T1||/||T2|| : 7.5388 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 | | 0.690764 | | 7 2 | 1 1 | 3 | | -0.690761 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.027512 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.031237 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.027513 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.031237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9495 % Double Excitation Contribution : 2.0505 % ||T1||/||T2|| : 6.9115 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 | | 0.691779 | | 7 2 | 1 1 | 3 | | 0.691782 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.034215 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.034217 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.031706 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.031706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.9651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9277 % Double Excitation Contribution : 3.0723 % ||T1||/||T2|| : 5.6168 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 | | 0.687160 | | 7 2 | 2 1 | 4 | | -0.687121 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.036813 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.042090 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.036814 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.042095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035056 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9187577809 25.0006709732 2 0.9502753398 25.8583073771 3 1.6515634811 44.9413284317 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.016260323206566 @@ 8 2 -105.984742764329354 @@ 8 3 -105.283454623038637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4904 % Double Excitation Contribution (+/-): 0.1410 % / 0.3685 % ||T1||/||T2|| : 13.9731 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 | | 0.690034 | | 7 2 | 1 1 | 3 | | 0.690034 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014564 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3394 % Double Excitation Contribution (+/-): 0.1719 % / 0.4886 % ||T1||/||T2|| : 12.2633 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 | | 0.694268 | | 7 2 | 1 1 | 3 | | -0.694268 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.016971 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.016971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1002 % Double Excitation Contribution (+/-): 0.2040 % / 0.6959 % ||T1||/||T2|| : 10.4943 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 | | -0.225374 | | 6 3 | 2 1 | 7 | | 0.671005 | | 7 2 | 2 1 | 4 | | 0.671005 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.020210 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.020210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018972 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 : -106.9350181041505152 Iter. 1: Coupled cluster CCSD energy : -106.9468601855542005 Iter. 2: Coupled cluster CCSD energy : -106.9500542228716995 Iter. 3: Coupled cluster CCSD energy : -106.9500791057783715 Iter. 4: Coupled cluster CCSD energy : -106.9500907833711665 Iter. 5: Coupled cluster CCSD energy : -106.9500908213344417 Iter. 6: Coupled cluster CCSD energy : -106.9500910938820510 Iter. 7: Coupled cluster CCSD energy : -106.9500911627540631 Iter. 8: Coupled cluster CCSD energy : -106.9500911479997285 Iter. 9: Coupled cluster CCSD energy : -106.9500911471241693 CCSD energy converged to within 0.10D-07 is -106.950091147124 Final 2-norm of the CC vector function: 6.86159782D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7278807944 Total RSTAR energy: -106.9350181042 Total CCSD energy: -106.9500911471 +--------------------------------------------+ ! 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 0.8704318019 23.6856541914 2 0.9653417933 26.2682864328 3 1.0845660617 29.5125438051 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.079659345176324 @@ 1 2 -105.984749353775157 @@ 1 3 -105.865525085457989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2795 % Double Excitation Contribution : 3.7205 % ||T1||/||T2|| : 5.0870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.944881 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064922 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.043159 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.062696 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.048132 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039878 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.048132 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039878 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.196244 Printed all double excitations greater than 0.038577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7105 % Double Excitation Contribution : 4.2895 % ||T1||/||T2|| : 4.7236 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 | | 0.934403 | | 5 5 | 1 1 | 15 | | 0.209947 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.059445 | | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.046409 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.048114 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.054347 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.061775 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045294 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.061775 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045294 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.051869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195663 Printed all double excitations greater than 0.041422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7337 % Double Excitation Contribution : 4.2663 % ||T1||/||T2|| : 4.7370 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 | | 0.957574 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.057013 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.057013 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.055967 | | 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.043641 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.055967 | | 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.043641 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.051475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195687 Printed all double excitations greater than 0.041310 -------------------------- 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 0.7673856960 20.8816270101 2 0.9464195586 25.7533862322 3 1.0051451805 27.3513916929 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.182705451161468 @@ 1 2 -106.003671588549480 @@ 1 3 -105.944945966640418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4429 % Double Excitation Contribution (+/-): 0.1278 % / 0.4293 % ||T1||/||T2|| : 13.3604 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 | | -0.468572 | | 5 5 | 1 1 | 15 | | 0.857020 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.018210 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.015834 | | 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015104 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.015447 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.015447 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5341 % Double Excitation Contribution (+/-): 0.3220 % / 1.1439 % ||T1||/||T2|| : 8.1986 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 | | 0.877121 | | 5 5 | 1 1 | 15 | | 0.460451 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.044386 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024668 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024668 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.031204 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.031204 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.026813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7310 % Double Excitation Contribution (+/-): 0.3602 % / 0.9088 % ||T1||/||T2|| : 8.8204 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 | | 0.948529 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.023141 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.023259 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.023141 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.023259 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.028174 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.028174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022530 ******************************************************************************* -------------------------- 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 0.6885935592 18.7375839052 2 0.8761158278 23.8403244023 3 1.2510011305 34.0414724094 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.261497587876477 @@ 2 2 -106.073975319338302 @@ 2 3 -105.699090016615315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1563 % Double Excitation Contribution : 3.8437 % ||T1||/||T2|| : 5.0016 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 | | 0.973310 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.040834 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.087064 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.048594 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.058204 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.043703 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.054458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1896 % Double Excitation Contribution : 3.8104 % ||T1||/||T2|| : 5.0243 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 | | 0.976368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.042217 | | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.074937 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.040779 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042348 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045577 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.054004 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.041960 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.055931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4398 % Double Excitation Contribution : 4.5602 % ||T1||/||T2|| : 4.5748 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 | | 0.969606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.044530 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.072850 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.082954 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.055426 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.057096 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.051230 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.056450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042709 ******************************************************************************* -------------------------- 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 0.5875073377 15.9868878917 2 0.8494858697 23.1156863800 3 1.2363188719 33.6419478299 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.362583809446164 @@ 2 2 -106.100605277473534 @@ 2 3 -105.713772275203098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2480 % Double Excitation Contribution (+/-): 0.1322 % / 0.6198 % ||T1||/||T2|| : 11.4883 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 | | 0.979596 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019829 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.028114 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021725 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9576 % Double Excitation Contribution (+/-): 0.2113 % / 0.8311 % ||T1||/||T2|| : 9.7432 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 | | 0.986843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.020941 | | 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.021103 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026556 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.028777 | | 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.020994 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.028333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8270 % Double Excitation Contribution (+/-): 0.1717 % / 1.0013 % ||T1||/||T2|| : 9.1787 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 | | 0.982140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.022876 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.039760 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.032103 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026029 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.033591 | | 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.022234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021661 ******************************************************************************* -------------------------- 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 0.6885935592 18.7375839052 2 0.8761158278 23.8403244023 3 1.2510011305 34.0414724094 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.261497587876477 @@ 3 2 -106.073975319338302 @@ 3 3 -105.699090016615315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1563 % Double Excitation Contribution : 3.8437 % ||T1||/||T2|| : 5.0016 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 | | 0.973310 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.040834 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.058204 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.043703 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.087064 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.048594 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.054458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1896 % Double Excitation Contribution : 3.8104 % ||T1||/||T2|| : 5.0243 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 | | 0.976368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.042217 | | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.074937 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.040779 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.041960 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045577 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.055931 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042348 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.054004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4398 % Double Excitation Contribution : 4.5602 % ||T1||/||T2|| : 4.5748 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 | | 0.969606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.082954 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.044530 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.055426 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.072850 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.057096 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.056450 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.051230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042709 ******************************************************************************* -------------------------- 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 0.5875073377 15.9868878917 2 0.8494858697 23.1156863800 3 1.2363188719 33.6419478299 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.362583809446164 @@ 3 2 -106.100605277473534 @@ 3 3 -105.713772275203098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2480 % Double Excitation Contribution (+/-): 0.1322 % / 0.6198 % ||T1||/||T2|| : 11.4883 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 | | 0.979596 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028114 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021725 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019829 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9576 % Double Excitation Contribution (+/-): 0.2113 % / 0.8311 % ||T1||/||T2|| : 9.7432 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 | | 0.986843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.020941 | | 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.020994 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026556 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.028333 | | 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.021103 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.028777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8270 % Double Excitation Contribution (+/-): 0.1717 % / 1.0013 % ||T1||/||T2|| : 9.1787 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 | | 0.982140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.032103 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.022876 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026029 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.039760 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.033591 | | 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.022234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021661 ******************************************************************************* -------------------------- 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 1.1612435244 31.5990437024 2 1.1657362916 31.7212981194 3 1.2920828363 35.1593624896 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.788847622773432 @@ 4 2 -105.784354855482036 @@ 4 3 -105.658008310824698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6688 % Double Excitation Contribution : 3.3312 % ||T1||/||T2|| : 5.3870 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 | | 0.695216 | | 3 2 | 1 1 | 3 | | 0.695216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.040515 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.038625 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.040515 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.038625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196641 Printed all double excitations greater than 0.036503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5429 % Double Excitation Contribution : 3.4571 % ||T1||/||T2|| : 5.2845 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 | | -0.694775 | | 3 2 | 1 1 | 3 | | 0.694775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008129 | | 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009309 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | 0.008129 | | 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010297 | | 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | -0.009309 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | -0.010297 | | 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.022307 | | 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.022307 | | 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.015633 | | 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008829 | | 1 2 3 1 | 5 1 1 2 | 10 3 | 36 | 0.008829 | | 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.025321 | | 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.018416 | | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.036095 | | 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.016684 | | 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | -0.022307 | | 3 1 1 2 | 1 1 2 1 | 3 5 | 55 | -0.008829 | | 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | 0.015633 | | 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | -0.022307 | | 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | -0.008829 | | 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | 0.014169 | | 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.014169 | | 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.014169 | | 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | 0.014169 | | 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.028465 | | 7 1 5 2 | 2 3 1 1 | 12 7 | 90 | 0.008899 | | 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | -0.025321 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.036095 | | 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | 0.018416 | | 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | 0.016684 | | 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | 0.028465 | | 1 6 3 5 | 1 2 1 1 | 6 12 | 149 | -0.008899 | | 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.014278 | | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.035367 | | 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009131 | | 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010630 | | 3 1 2 1 | 2 2 1 1 | 4 2 | 180 | -0.014278 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 200 | -0.008416 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.032273 | | 3 1 2 1 | 1 3 1 2 | 3 8 | 221 | -0.008063 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.035367 | | 2 1 3 1 | 2 2 1 1 | 6 2 | 182 | 0.014278 | | 2 1 3 1 | 1 5 1 1 | 5 5 | 202 | 0.008416 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.022345 | | 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008416 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.036128 | | 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.012603 | | 8 1 5 1 | 1 2 1 2 | 7 7 | 218 | 0.008453 | | 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | 0.018260 | | 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | 0.012603 | | 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | -0.014278 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.032273 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.035367 | | 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | 0.022345 | | 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | -0.008416 | | 3 3 2 3 | 1 2 1 1 | 3 14 | 263 | 0.008063 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.036128 | | 2 3 3 3 | 1 1 1 1 | 5 13 | 258 | -0.008453 | | 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.018260 | | 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | 0.009131 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.035367 | | 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | -0.010630 | | 2 5 3 5 | 1 5 1 1 | 5 19 | 300 | -0.010630 | | 8 5 5 5 | 1 5 1 1 | 7 19 | 302 | 0.010630 | | 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | -0.008615 | | 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.010526 | | 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | -0.010661 | | 3 6 5 1 | 1 2 1 1 | 14 2 | 338 | 0.009684 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.036004 | | 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | 0.018907 | | 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.008615 | | 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | 0.010526 | | 3 5 5 2 | 1 1 1 1 | 14 7 | 413 | -0.008513 | | 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | -0.013625 | | 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | -0.008513 | | 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010661 | | 7 2 1 5 | 2 1 1 1 | 2 14 | 506 | -0.009684 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036004 | | 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.018907 | | 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.013625 | | 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.008513 | | 5 2 3 5 | 6 1 1 1 | 13 14 | 517 | 0.008513 | | 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.013621 | | 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | -0.013621 | | 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.014264 | | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.011347 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | -0.013003 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.013905 | | 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | -0.013003 | | 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | -0.009420 | | 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.007542 | | 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.009420 | | 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | 0.007542 | | 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | -0.014264 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.011347 | | 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.013003 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.013905 | | 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.013003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.196512 Printed all double excitations greater than 0.007437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5811 % Double Excitation Contribution : 99.4189 % ||T1||/||T2|| : 0.0765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.061944 | | 8 5 | 1 1 | 7 | | 0.043950 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.722266 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.621340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.015246 Printed all double excitations greater than 0.199418 ******************************************************************************* -------------------------- 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 1.1412305379 31.0544626401 2 1.1675461305 31.7705463398 3 1.2645899902 34.4112440900 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.808860609180471 @@ 4 2 -105.782545016629214 @@ 4 3 -105.685501156974112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0688 % Double Excitation Contribution (+/-): 0.1656 % / 0.7656 % ||T1||/||T2|| : 10.3142 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 | | 0.703719 | | 3 2 | 1 1 | 3 | | 0.703719 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004046 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004690 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004046 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004932 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004690 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004932 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004392 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008975 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006039 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011508 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007151 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004630 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006941 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011835 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004614 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008949 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016050 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007744 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006039 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011508 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004630 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004392 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007151 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008975 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004114 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006909 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004114 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008452 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006909 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005164 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.010917 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.014066 | | 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.003995 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006941 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011835 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.016050 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004614 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008949 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007744 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005164 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.010917 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.014066 | | 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.003995 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004135 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007324 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004719 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016079 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004523 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005306 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012949 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.016566 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014587 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.004741 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011716 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004225 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011562 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.018512 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006853 | | 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004285 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005901 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009542 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.004741 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006853 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004135 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007324 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004719 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012949 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.016566 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016079 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011716 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004225 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004493 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011562 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.018512 | | 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004285 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.005901 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009542 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004523 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014587 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005306 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.004759 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005319 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005174 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004608 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017229 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009061 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.004759 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005319 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004326 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004017 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004012 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005174 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004608 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017229 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009061 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004017 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004012 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004326 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006550 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006550 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007666 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005064 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004461 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.003894 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007353 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006588 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005154 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004026 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.005841 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005154 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004026 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007666 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.003894 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005064 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004461 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.005841 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007353 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.003860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9622 % Double Excitation Contribution (+/-): 0.1734 % / 0.8644 % ||T1||/||T2|| : 9.7652 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 | | -0.703426 | | 3 2 | 1 1 | 3 | | 0.703426 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009209 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004181 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.007048 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004815 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004181 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.007994 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.007048 | | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.004976 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005142 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004815 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005142 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004631 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009286 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.004261 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009286 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007665 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008110 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013294 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004595 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009308 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.017458 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007902 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | -0.004261 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009286 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.004631 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.007665 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009286 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004278 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004837 | | 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.005579 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004837 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004837 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004837 | | 1 1 3 2 | 1 5 1 1 | 6 9 | (+) 110 | 0.004211 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.005316 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.012219 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.015343 | | 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004438 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008110 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013294 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.017458 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.004595 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.009308 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.007902 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005316 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012219 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015343 | | 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004438 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004261 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007345 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004768 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.018613 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004616 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005408 | | 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007345 | | 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004294 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012607 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.016427 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004527 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.016132 | | 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007345 | | 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004294 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.004868 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011552 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004294 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011182 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.018475 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007299 | | 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004304 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005707 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009431 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.004868 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.007299 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | 0.004261 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007345 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004768 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.012607 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.016427 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.018613 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011552 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004294 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004527 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.011182 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.018475 | | 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | 0.004304 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005707 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.009431 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004616 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.016132 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005408 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005408 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005408 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.004933 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005565 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005011 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004194 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.017739 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.009120 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.004933 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005565 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004107 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004092 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005011 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004194 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017739 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009120 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004107 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004092 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006835 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006835 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007722 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004753 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004600 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007945 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008515 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.004911 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004516 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006815 | | 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.004126 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004516 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.004911 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007722 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.004753 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.004600 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.006815 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.007945 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.008515 | | 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | -0.004126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.004075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0045 % Double Excitation Contribution (+/-): 1.4562 % / 98.5393 % ||T1||/||T2|| : 0.0067 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 | | 0.004365 | | 2 3 | 2 1 | 6 | | 0.001839 | | 3 2 | 1 1 | 3 | | -0.004365 | | 3 2 | 2 1 | 4 | | -0.001839 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.714083 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.618552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.001340 Printed all double excitations greater than 0.199996 ******************************************************************************* -------------------------- 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 0.8544130419 23.2497615578 2 0.9484112230 25.8075821790 3 0.9484357630 25.8082499463 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.095678105200776 @@ 5 2 -106.001679924092187 @@ 5 3 -106.001655384091947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8734 % Double Excitation Contribution : 4.1266 % ||T1||/||T2|| : 4.8201 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 | | -0.422107 | | 5 1 | 1 2 | 7 | | 0.871189 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.082404 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.092934 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.040725 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.046068 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.045466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195830 Printed all double excitations greater than 0.040628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4508 % Double Excitation Contribution : 4.5492 % ||T1||/||T2|| : 4.5806 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 | | 0.883281 | | 5 1 | 1 2 | 7 | | 0.392237 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.043714 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.063603 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.063603 | | 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.043714 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.088460 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.051964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195398 Printed all double excitations greater than 0.042658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4757 % Double Excitation Contribution : 3.5243 % ||T1||/||T2|| : 5.2321 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 | | 0.686460 | | 7 3 | 1 1 | 16 | | -0.686461 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.066609 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.066609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037546 ******************************************************************************* -------------------------- 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 0.7769021724 21.1405835059 2 0.8795239752 23.9330648101 3 0.9157993322 24.9201674876 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.173188974753742 @@ 5 2 -106.070567171958899 @@ 5 3 -106.034291814927116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4441 % Double Excitation Contribution (+/-): 0.1028 % / 0.4530 % ||T1||/||T2|| : 13.3751 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 | | -0.564087 | | 5 1 | 1 2 | 7 | | 0.782644 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.016796 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.015048 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.015048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3443 % Double Excitation Contribution (+/-): 0.1649 % / 0.4909 % ||T1||/||T2|| : 12.3086 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 | | 0.678790 | | 7 3 | 1 1 | 16 | | 0.678790 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004481 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 242 | -0.003260 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004324 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.014562 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.006319 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005261 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005289 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003942 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003988 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003404 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007815 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.009962 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.015443 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.004173 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.004073 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.005388 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013321 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010488 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003560 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004268 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004747 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004481 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (+) 302 | -0.003260 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.004324 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.005289 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003942 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.009962 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.015443 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.004173 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.004073 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.005388 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.011328 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010488 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006508 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013321 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.014562 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.006319 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005261 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003988 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003404 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007815 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003582 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004601 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003560 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003395 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003395 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005079 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005079 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.004268 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004747 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004508 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004105 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.005447 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004170 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003922 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007221 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007221 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004972 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011648 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011648 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.007048 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.007376 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003922 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003593 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003343 | | 5 2 2 1 | 6 2 1 2 | 12 4 | (-) 517 | -0.003939 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003614 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004845 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | 0.003906 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004476 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005863 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008647 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.004006 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004107 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.008507 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009088 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.004560 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.006569 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008647 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.004006 | | 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | -0.003540 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006693 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005382 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004508 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004105 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.005447 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004170 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011648 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003922 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003922 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007221 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.004972 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011648 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.007048 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.007376 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003593 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003343 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003614 | | 5 3 3 1 | 6 2 1 2 | 13 4 | (-) 713 | -0.003939 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007221 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004845 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | 0.003906 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008647 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.004006 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.008507 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009088 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004560 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.006569 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.004107 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004476 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005863 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008647 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.004006 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006693 | | 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | -0.003540 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005382 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.005289 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.005289 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.011328 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004601 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006508 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.003239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3500 % Double Excitation Contribution (+/-): 0.1367 % / 0.5133 % ||T1||/||T2|| : 12.3630 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 | | 0.689501 | | 7 3 | 1 1 | 16 | | -0.689502 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004224 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.005042 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.008407 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.013949 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.006417 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005907 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005376 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.004026 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003853 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004321 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003936 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006281 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.010172 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.015624 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003349 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.004225 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.004198 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.005574 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013760 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.013869 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003525 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.005003 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.005534 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005943 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004963 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004224 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.005042 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005376 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.004026 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.010171 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.015625 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003349 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.004225 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.004198 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.005574 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008588 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.013869 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.008407 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013760 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003228 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.013948 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.006417 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.005907 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003854 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004320 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.003937 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006281 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004105 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.005003 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003615 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.005534 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003525 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003228 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004854 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004853 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004415 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004415 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005944 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004963 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004665 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004188 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.005198 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004300 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003862 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.006845 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004792 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011917 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.008160 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.007192 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.007917 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003804 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003441 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003898 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.005132 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003275 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004867 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004417 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005783 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008331 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003597 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003429 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004064 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009762 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007322 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003506 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005364 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003297 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003512 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005245 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004665 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004188 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.005198 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004301 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.008160 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.003862 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006845 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.004792 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011917 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.007192 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.007917 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003804 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003441 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003898 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.005132 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003429 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003275 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004867 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008331 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | 0.003597 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003512 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.009763 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.007322 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003506 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005364 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004064 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004417 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.005783 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003297 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005245 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004765 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.007153 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004809 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006268 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004765 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.007153 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004809 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008588 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003615 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006268 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.003225 ******************************************************************************* -------------------------- 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 0.6692120930 18.2101873805 2 0.8499141266 23.1273398449 3 1.1891024642 32.3571240188 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.280879054128448 @@ 6 2 -106.100177020503807 @@ 6 3 -105.760988682907026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2004 % Double Excitation Contribution : 3.7996 % ||T1||/||T2|| : 5.0318 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 | | 0.967714 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.082776 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.047053 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.054995 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041873 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.055377 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.040114 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.041635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4678 % Double Excitation Contribution : 3.5322 % ||T1||/||T2|| : 5.2260 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 | | 0.977521 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041101 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.054610 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.053412 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.041579 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.045823 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.065920 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.051380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196436 Printed all double excitations greater than 0.037588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2261 % Double Excitation Contribution : 4.7739 % ||T1||/||T2|| : 4.4663 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 | | 0.970885 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056978 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.076541 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.053065 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.045354 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.055398 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.092211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195168 Printed all double excitations greater than 0.043698 ******************************************************************************* -------------------------- 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 0.6088752600 16.5683386371 2 0.8379384875 22.8014661276 3 1.1752159794 31.9792535454 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.341215887077453 @@ 6 2 -106.112152659627114 @@ 6 3 -105.774875167713930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1574 % Double Excitation Contribution (+/-): 0.1697 % / 0.6729 % ||T1||/||T2|| : 10.8480 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 | | 0.975748 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020003 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.029060 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022051 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0897 % Double Excitation Contribution (+/-): 0.1411 % / 0.7691 % ||T1||/||T2|| : 10.4334 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 | | 0.987492 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.020775 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.027635 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.028095 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.020864 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.019370 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.030446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6679 % Double Excitation Contribution (+/-): 0.2504 % / 1.0817 % ||T1||/||T2|| : 8.6063 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 | | 0.984165 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.023588 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.024864 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.040176 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.028030 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.023163 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031996 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.033338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023083 ******************************************************************************* -------------------------- 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 0.6692120930 18.2101873805 2 0.8499141266 23.1273398449 3 1.1891024642 32.3571240188 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.280879054128448 @@ 7 2 -106.100177020503807 @@ 7 3 -105.760988682907069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2004 % Double Excitation Contribution : 3.7996 % ||T1||/||T2|| : 5.0318 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 | | 0.967714 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.054995 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.047053 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041873 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.082776 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.055377 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.040114 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.041635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4678 % Double Excitation Contribution : 3.5322 % ||T1||/||T2|| : 5.2260 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 | | 0.977521 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.041579 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041101 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.053412 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.054610 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.045823 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.065920 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.051380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196436 Printed all double excitations greater than 0.037588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2261 % Double Excitation Contribution : 4.7739 % ||T1||/||T2|| : 4.4663 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 | | 0.970885 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056978 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.076541 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.055398 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.045354 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.053065 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.092211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195168 Printed all double excitations greater than 0.043698 ******************************************************************************* -------------------------- 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 0.6088752600 16.5683386371 2 0.8379384875 22.8014661276 3 1.1752159794 31.9792535454 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.341215887077453 @@ 7 2 -106.112152659627114 @@ 7 3 -105.774875167713887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1574 % Double Excitation Contribution (+/-): 0.1697 % / 0.6729 % ||T1||/||T2|| : 10.8480 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 | | 0.975748 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.029060 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020003 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022051 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0897 % Double Excitation Contribution (+/-): 0.1411 % / 0.7691 % ||T1||/||T2|| : 10.4334 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 | | 0.987492 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.020864 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.020775 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.028095 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.027635 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.019370 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.030446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6679 % Double Excitation Contribution (+/-): 0.2504 % / 1.0817 % ||T1||/||T2|| : 8.6063 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 | | 0.984165 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.023588 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.024864 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.040176 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031996 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.023163 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.028030 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.033338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023083 ******************************************************************************* -------------------------- 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 0.9481389451 25.8001731204 2 0.9484357631 25.8082499479 3 1.4360666967 39.0773626363 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.001952201991429 @@ 8 2 -106.001655384035033 @@ 8 3 -105.514024450378798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6607 % Double Excitation Contribution : 2.3393 % ||T1||/||T2|| : 6.4613 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 | | 0.688661 | | 7 2 | 1 1 | 3 | | -0.688661 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.031902 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.032260 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.031902 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197647 Printed all double excitations greater than 0.030589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4757 % Double Excitation Contribution : 3.5243 % ||T1||/||T2|| : 5.2321 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 | | 0.686462 | | 7 2 | 1 1 | 3 | | 0.686459 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.066609 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.066609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0141 % Double Excitation Contribution : 99.9859 % ||T1||/||T2|| : 0.0119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.005133 | | 6 3 | 2 1 | 7 | | 0.006656 | | 7 2 | 1 1 | 3 | | -0.005133 | | 7 2 | 2 1 | 4 | | -0.006656 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.460835 | | 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.343533 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.372247 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.460834 | | 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.343531 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.372249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.002378 Printed all double excitations greater than 0.199986 ******************************************************************************* -------------------------- 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 0.9157985490 24.9201461750 2 0.9422661896 25.6403673139 3 1.2869053336 35.0184754745 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.034292598153129 @@ 8 2 -106.007824957498968 @@ 8 3 -105.663185813522489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3500 % Double Excitation Contribution (+/-): 0.1368 % / 0.5133 % ||T1||/||T2|| : 12.3628 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 | | 0.689501 | | 7 2 | 1 1 | 3 | | 0.689501 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005376 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.004376 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004012 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005048 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003615 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005048 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004012 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005376 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004855 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008587 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.004376 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004855 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004105 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004415 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004415 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004665 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004188 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005198 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004301 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011916 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003861 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004792 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.008160 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007192 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.007918 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003804 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003441 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003898 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006846 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.005132 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003275 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003512 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003428 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004867 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004417 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005783 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | -0.004063 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009768 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.007320 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003503 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005362 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008330 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003597 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003297 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005245 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004665 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004188 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005198 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004301 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006846 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004792 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.008160 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011916 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007192 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.007918 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003861 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003804 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003441 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003898 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.005132 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003275 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004867 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003428 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009768 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.007320 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003503 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005362 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | -0.004063 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004417 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005783 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008330 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003597 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003512 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003297 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005245 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.010175 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.015623 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003350 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.004222 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.013946 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.006416 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.005547 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004224 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004811 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.004198 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.005574 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005907 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006268 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003851 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004321 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.003936 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006282 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005945 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.004963 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.005042 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004765 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007153 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.004026 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.015288 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005453 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012341 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003762 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004224 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.005042 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004765 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007153 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.004026 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.010175 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.015623 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003350 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.004222 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004811 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.004198 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.005574 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006268 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008587 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012341 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003762 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.015288 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005453 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.013946 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.006416 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005907 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003851 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004321 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.003936 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006282 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.004963 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004105 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.005547 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003615 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.003225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9221 % Double Excitation Contribution (+/-): 0.1728 % / 0.9051 % ||T1||/||T2|| : 9.5799 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 | | 0.692530 | | 7 2 | 1 1 | 3 | | -0.692530 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.035062 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.035062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4755 % Double Excitation Contribution (+/-): 0.5787 % / 96.9458 % ||T1||/||T2|| : 0.1593 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 | | 0.133649 | | 8 1 | 1 2 | 2 | | -0.082012 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.663629 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.663629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.031467 Printed all double excitations greater than 0.197509 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 : -106.9500911471241693 Iter. 1: Coupled cluster CC3 energy : -106.9538325120073665 Iter. 2: Coupled cluster CC3 energy : -106.9540034899409306 Iter. 3: Coupled cluster CC3 energy : -106.9540630248624637 Iter. 4: Coupled cluster CC3 energy : -106.9540648597608197 Iter. 5: Coupled cluster CC3 energy : -106.9540644132891885 Iter. 6: Coupled cluster CC3 energy : -106.9540644399006766 Iter. 7: Coupled cluster CC3 energy : -106.9540644410050731 CC3 energy converged to within 0.10D-07 is -106.954064441005 Final 2-norm of the CC vector function: 5.57370805D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7278807944 Total RSTAR energy: -106.9500911471 Total CC3 energy: -106.9540644410 +--------------------------------------------+ ! 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= 1.084566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8712162007 23.7069987665 2 0.9658602677 26.2823948363 3 1.0842982816 29.5052571385 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.082848240331145 @@ 1 2 -105.988204173351747 @@ 1 3 -105.869766159416017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7626 % Double Excitation Contribution : 4.2374 % ||T1||/||T2|| : 4.7539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.941649 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068527 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.045806 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.068875 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.054391 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.042043 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.054391 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.042043 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9202 % Double Excitation Contribution : 5.0798 % ||T1||/||T2|| : 4.3227 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 | | 0.929922 | | 5 5 | 1 1 | 15 | | 0.211632 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.064004 | | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.050419 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.052832 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.058122 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.069265 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047698 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.069265 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047698 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194854 Printed all double excitations greater than 0.045077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9226 % Double Excitation Contribution : 5.0774 % ||T1||/||T2|| : 4.3238 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 | | 0.954160 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.065942 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.065942 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.062627 | | 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.045883 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.062627 | | 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.045883 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.055732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045066 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= 1.084298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.871216 23.706992 2 0.965860 26.282389 3 1.084298 29.505253 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.869766326492694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7626 % Double Excitation Contribution : 4.2374 % ||T1||/||T2|| : 4.7539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.941650 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068527 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.045806 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.068875 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.054391 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.042043 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.054391 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.042043 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9202 % Double Excitation Contribution : 5.0798 % ||T1||/||T2|| : 4.3227 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 | | 0.929922 | | 5 5 | 1 1 | 15 | | 0.211631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.064004 | | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.050419 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.052832 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.058122 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.069265 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047698 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.069265 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047698 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194854 Printed all double excitations greater than 0.045077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9226 % Double Excitation Contribution : 5.0774 % ||T1||/||T2|| : 4.3238 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 | | 0.954160 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.065942 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.065942 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.062627 | | 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.045883 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.062627 | | 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.045883 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.055732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045066 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= 0.965860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.871175 23.705889 2 0.965856 26.282283 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.988208275876602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7808 % Double Excitation Contribution : 4.2192 % ||T1||/||T2|| : 4.7646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.941718 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068396 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.045706 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.068631 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.054162 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041982 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.054162 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041982 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195735 Printed all double excitations greater than 0.041082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9480 % Double Excitation Contribution : 5.0520 % ||T1||/||T2|| : 4.3352 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 | | 0.930061 | | 5 5 | 1 1 | 15 | | 0.211744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.063826 | | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.050267 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.052635 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.057976 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.069021 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047642 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.069021 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047642 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044953 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.871175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.871146 23.705095 Converged root to diff. 0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.082918203477234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7944 % Double Excitation Contribution : 4.2056 % ||T1||/||T2|| : 4.7726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.941806 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068292 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.045637 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.068446 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.053993 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041938 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.053993 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041938 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041015 -------------------------- 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= 1.005145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7686363577 20.9156592472 2 0.9473188170 25.7778562977 3 1.0056413434 27.3648929718 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.185428083302497 @@ 1 2 -106.006745624042608 @@ 1 3 -105.948423097638894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3784 % Double Excitation Contribution (+/-): 0.1457 % / 0.4759 % ||T1||/||T2|| : 12.6438 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 | | -0.469314 | | 5 5 | 1 1 | 15 | | 0.855951 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.019850 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017142 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.016977 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.016977 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2246 % Double Excitation Contribution (+/-): 0.3921 % / 1.3833 % ||T1||/||T2|| : 7.4381 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 | | 0.873985 | | 5 5 | 1 1 | 15 | | 0.463595 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.049417 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028845 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028845 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035121 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035121 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4884 % Double Excitation Contribution (+/-): 0.4336 % / 1.0780 % ||T1||/||T2|| : 8.0718 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 | | 0.947565 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.026378 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.026640 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.026378 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.026640 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.024837 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031292 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024590 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= 1.005641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768637 20.915669 2 0.947320 25.777883 3 1.005642 27.364912 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.948422413389480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3784 % Double Excitation Contribution (+/-): 0.1457 % / 0.4759 % ||T1||/||T2|| : 12.6438 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 | | -0.469315 | | 5 5 | 1 1 | 15 | | 0.855951 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.019850 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017142 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.016977 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.016977 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2246 % Double Excitation Contribution (+/-): 0.3921 % / 1.3833 % ||T1||/||T2|| : 7.4381 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 | | 0.873985 | | 5 5 | 1 1 | 15 | | 0.463596 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.049417 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028845 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028845 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035121 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035121 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4884 % Double Excitation Contribution (+/-): 0.4336 % / 1.0780 % ||T1||/||T2|| : 8.0718 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 | | 0.947565 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.026378 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.026640 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.026378 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.026640 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.024837 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031292 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024590 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= 0.947320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768616 20.915113 2 0.947311 25.777636 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.006753714828363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3793 % Double Excitation Contribution (+/-): 0.1454 % / 0.4753 % ||T1||/||T2|| : 12.6536 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 | | -0.469323 | | 5 5 | 1 1 | 15 | | 0.855958 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.019824 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017120 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.016954 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.016954 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2295 % Double Excitation Contribution (+/-): 0.3909 % / 1.3795 % ||T1||/||T2|| : 7.4486 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 | | 0.874019 | | 5 5 | 1 1 | 15 | | 0.463586 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.049334 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028783 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028783 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035065 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035065 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198222 Printed all double excitations greater than 0.026612 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.768616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768560 20.913588 Converged root to diff. 0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.185504205413295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3821 % Double Excitation Contribution (+/-): 0.1445 % / 0.4734 % ||T1||/||T2|| : 12.6825 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 | | -0.469261 | | 5 5 | 1 1 | 15 | | 0.856024 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.019745 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017057 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.016889 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.016889 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015721 ******************************************************************************* -------------------------- 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= 1.251001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6893513423 18.7582042319 2 0.8771447179 23.8683219252 3 1.2494126287 33.9982470771 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.264713098669532 @@ 2 2 -106.076919723151690 @@ 2 3 -105.704651812278343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6109 % Double Excitation Contribution : 4.3891 % ||T1||/||T2|| : 4.6673 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 | | 0.970397 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.096802 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050945 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.065571 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046051 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195562 Printed all double excitations greater than 0.041901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6173 % Double Excitation Contribution : 4.3827 % ||T1||/||T2|| : 4.6708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.973299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.046070 | | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.081651 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.045177 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044555 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.049239 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.059652 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043937 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.062359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4766 % Double Excitation Contribution : 5.5234 % ||T1||/||T2|| : 4.1358 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 | | 0.964129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.049176 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.079648 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.090318 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.060182 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.047827 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.067023 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.054565 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.067911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194398 Printed all double excitations greater than 0.047004 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= 1.249413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.689351 18.758190 2 0.877144 23.868295 3 1.249413 33.998257 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.704651463572503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6109 % Double Excitation Contribution : 4.3891 % ||T1||/||T2|| : 4.6673 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 | | 0.970397 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.096802 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050945 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.065571 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046051 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195562 Printed all double excitations greater than 0.041901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6173 % Double Excitation Contribution : 4.3827 % ||T1||/||T2|| : 4.6708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.973299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.046070 | | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.081651 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.045177 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044555 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.049239 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.059652 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043937 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.062360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4766 % Double Excitation Contribution : 5.5234 % ||T1||/||T2|| : 4.1358 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 | | 0.964129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.049176 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.079648 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.090318 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.060182 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.047827 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.067023 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.054565 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.067911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194398 Printed all double excitations greater than 0.047004 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= 0.877144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.689310 18.757067 2 0.877037 23.865390 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= 0.877037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.689310 18.757066 2 0.877037 23.865389 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.077027508908031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6661 % Double Excitation Contribution : 4.3339 % ||T1||/||T2|| : 4.6983 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 | | 0.970703 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044108 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.095826 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050794 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.064807 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.045889 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195618 Printed all double excitations greater than 0.041636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6777 % Double Excitation Contribution : 4.3223 % ||T1||/||T2|| : 4.7049 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 | | 0.973627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.045566 | | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.080919 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.044714 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044398 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048876 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.059088 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043797 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.061713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041580 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.689310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.689295 18.756678 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.264769192598308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6896 % Double Excitation Contribution : 4.3104 % ||T1||/||T2|| : 4.7116 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 | | 0.970832 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.043941 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.095414 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050726 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.064490 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.045817 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041523 ******************************************************************************* -------------------------- 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= 1.236319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5887277509 16.0200970257 2 0.8505710576 23.1452158451 3 1.2351789399 33.6109287028 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.365336690072013 @@ 2 2 -106.103493383448225 @@ 2 3 -105.718885501065017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1566 % Double Excitation Contribution (+/-): 0.1479 % / 0.6955 % ||T1||/||T2|| : 10.8430 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 | | 0.978850 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018673 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020612 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.031358 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022814 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7985 % Double Excitation Contribution (+/-): 0.2474 % / 0.9541 % ||T1||/||T2|| : 9.0680 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 | | 0.986002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022944 | | 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.022094 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028286 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.031672 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5866 % Double Excitation Contribution (+/-): 0.2029 % / 1.2105 % ||T1||/||T2|| : 8.3516 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 | | 0.980358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.025179 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.043658 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.035193 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.028435 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040034 | | 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.026394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023778 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= 1.235179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588727 16.020071 2 0.850570 23.145177 3 1.235178 33.610903 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.718886450002046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1566 % Double Excitation Contribution (+/-): 0.1479 % / 0.6955 % ||T1||/||T2|| : 10.8430 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 | | 0.978850 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018673 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020612 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.031358 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022814 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7985 % Double Excitation Contribution (+/-): 0.2474 % / 0.9541 % ||T1||/||T2|| : 9.0680 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 | | 0.986002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022944 | | 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.022094 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028286 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.031672 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5866 % Double Excitation Contribution (+/-): 0.2029 % / 1.2105 % ||T1||/||T2|| : 8.3516 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 | | 0.980358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.025179 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.043658 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.035193 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.028435 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040034 | | 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.026394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023778 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= 0.850570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588657 16.018174 2 0.850481 23.142763 Converged root to diff. 0.000089 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.103583532913831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1660 % Double Excitation Contribution (+/-): 0.1462 % / 0.6878 % ||T1||/||T2|| : 10.9042 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 | | 0.978929 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018485 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020553 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.031039 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022741 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8156 % Double Excitation Contribution (+/-): 0.2435 % / 0.9409 % ||T1||/||T2|| : 9.1341 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 | | 0.986082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022673 | | 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.022023 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028106 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.031385 | | 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.021810 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021766 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588626 16.017334 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.365438242629892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1713 % Double Excitation Contribution (+/-): 0.1453 % / 0.6833 % ||T1||/||T2|| : 10.9397 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 | | 0.978980 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018390 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020519 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.030849 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022694 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018206 ******************************************************************************* -------------------------- 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= 1.251001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6893513423 18.7582042319 2 0.8771447179 23.8683219252 3 1.2494126287 33.9982470771 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.264713098669532 @@ 3 2 -106.076919723151690 @@ 3 3 -105.704651812278328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6109 % Double Excitation Contribution : 4.3891 % ||T1||/||T2|| : 4.6673 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 | | 0.970397 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.065571 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046051 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.096802 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050945 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195562 Printed all double excitations greater than 0.041901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6173 % Double Excitation Contribution : 4.3827 % ||T1||/||T2|| : 4.6708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.973299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.046070 | | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.081651 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.045177 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043937 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.049239 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.062359 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044555 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.059652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4766 % Double Excitation Contribution : 5.5234 % ||T1||/||T2|| : 4.1358 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 | | 0.964129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.090318 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.049176 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.060182 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.079648 | | 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.047827 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.067023 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.067911 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.054565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194398 Printed all double excitations greater than 0.047004 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= 1.249413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.689351 18.758190 2 0.877144 23.868295 3 1.249413 33.998257 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.704651463572503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6109 % Double Excitation Contribution : 4.3891 % ||T1||/||T2|| : 4.6673 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 | | 0.970397 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.065571 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046051 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.096802 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050945 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195562 Printed all double excitations greater than 0.041901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6173 % Double Excitation Contribution : 4.3827 % ||T1||/||T2|| : 4.6708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.973299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.046070 | | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.081651 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.045177 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043937 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.049239 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.062360 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044555 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.059652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4766 % Double Excitation Contribution : 5.5234 % ||T1||/||T2|| : 4.1358 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 | | 0.964129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.090318 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.049176 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.060182 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.079648 | | 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.047827 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.067023 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.067911 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.054565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194398 Printed all double excitations greater than 0.047004 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= 0.877144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.689310 18.757067 2 0.877037 23.865390 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= 0.877037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.689310 18.757066 2 0.877037 23.865389 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.077027508908031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6661 % Double Excitation Contribution : 4.3339 % ||T1||/||T2|| : 4.6983 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 | | 0.970703 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044108 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064807 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.045889 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.095826 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050794 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195618 Printed all double excitations greater than 0.041636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6777 % Double Excitation Contribution : 4.3223 % ||T1||/||T2|| : 4.7049 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 | | 0.973627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.045566 | | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.080919 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.044714 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043797 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048876 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.061713 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044398 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.059088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041580 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.689310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.689295 18.756678 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.264769192598308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6896 % Double Excitation Contribution : 4.3104 % ||T1||/||T2|| : 4.7116 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 | | 0.970832 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.043941 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064490 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.045817 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.095414 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050726 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041523 ******************************************************************************* -------------------------- 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= 1.236319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5887277509 16.0200970257 2 0.8505710576 23.1452158451 3 1.2351789399 33.6109287028 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.365336690072013 @@ 3 2 -106.103493383448210 @@ 3 3 -105.718885501065003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1566 % Double Excitation Contribution (+/-): 0.1479 % / 0.6955 % ||T1||/||T2|| : 10.8430 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 | | 0.978850 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018673 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.031358 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022814 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020612 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7985 % Double Excitation Contribution (+/-): 0.2474 % / 0.9541 % ||T1||/||T2|| : 9.0680 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 | | 0.986002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022944 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028286 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031398 | | 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.022094 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5866 % Double Excitation Contribution (+/-): 0.2029 % / 1.2105 % ||T1||/||T2|| : 8.3516 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 | | 0.980358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.035193 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.025179 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.028435 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.043658 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040034 | | 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.026394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023778 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= 1.235179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588727 16.020071 2 0.850570 23.145177 3 1.235178 33.610903 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.718886450002046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1566 % Double Excitation Contribution (+/-): 0.1479 % / 0.6955 % ||T1||/||T2|| : 10.8430 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 | | 0.978850 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018673 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.031358 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022814 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020612 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7985 % Double Excitation Contribution (+/-): 0.2474 % / 0.9541 % ||T1||/||T2|| : 9.0680 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 | | 0.986002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022944 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028286 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031398 | | 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.022094 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5866 % Double Excitation Contribution (+/-): 0.2029 % / 1.2105 % ||T1||/||T2|| : 8.3516 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 | | 0.980358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.035193 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.025179 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.028435 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.043658 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040034 | | 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.026394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023778 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= 0.850570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588657 16.018174 2 0.850481 23.142763 Converged root to diff. 0.000089 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.103583532913831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1660 % Double Excitation Contribution (+/-): 0.1462 % / 0.6878 % ||T1||/||T2|| : 10.9042 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 | | 0.978929 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018485 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.031039 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022741 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020553 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8156 % Double Excitation Contribution (+/-): 0.2435 % / 0.9409 % ||T1||/||T2|| : 9.1341 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 | | 0.986082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022673 | | 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.021810 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028106 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031086 | | 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.022023 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021766 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588626 16.017334 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.365438242629878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1713 % Double Excitation Contribution (+/-): 0.1453 % / 0.6833 % ||T1||/||T2|| : 10.9397 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 | | 0.978980 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018390 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.030849 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022694 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020519 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018206 ******************************************************************************* -------------------------- 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= 1.292083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1602654242 31.5724282445 2 1.1648701488 31.6977291749 3 1.2211854416 33.2301462430 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.793799016766599 @@ 4 2 -105.789194292160602 @@ 4 3 -105.732878999404491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1497 % Double Excitation Contribution : 3.8503 % ||T1||/||T2|| : 4.9972 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 | | 0.693347 | | 3 2 | 1 1 | 3 | | 0.693347 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.043003 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.041356 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.043003 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.041356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9630 % Double Excitation Contribution : 4.0370 % ||T1||/||T2|| : 4.8755 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 | | -0.692686 | | 3 2 | 1 1 | 3 | | 0.692686 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.042508 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.042508 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043594 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4439 % Double Excitation Contribution : 99.5561 % ||T1||/||T2|| : 0.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.052441 | | 8 5 | 1 1 | 7 | | 0.039744 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.716619 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.634190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.013326 Printed all double excitations greater than 0.199556 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= 1.221185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.160286 31.572981 2 1.164891 31.698288 3 1.222571 33.267850 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= 1.222571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.160286 31.572979 2 1.164891 31.698286 3 1.222544 33.267127 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.731519996724487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1617 % Double Excitation Contribution : 3.8383 % ||T1||/||T2|| : 5.0053 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 | | 0.693390 | | 3 2 | 1 1 | 3 | | 0.693390 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042942 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.041292 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042942 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.041292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196124 Printed all double excitations greater than 0.039183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9766 % Double Excitation Contribution : 4.0234 % ||T1||/||T2|| : 4.8841 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 | | -0.692735 | | 3 2 | 1 1 | 3 | | 0.692735 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.042329 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.042329 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043439 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4459 % Double Excitation Contribution : 99.5541 % ||T1||/||T2|| : 0.0669 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 | | -0.052600 | | 8 5 | 1 1 | 7 | | 0.039817 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.716730 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.633821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.013355 Printed all double excitations greater than 0.199554 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= 1.164891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.160302 31.573430 2 1.164907 31.698742 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.789157053591538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1709 % Double Excitation Contribution : 3.8291 % ||T1||/||T2|| : 5.0116 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 | | 0.693423 | | 3 2 | 1 1 | 3 | | 0.693423 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042899 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.041250 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042899 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.041250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9875 % Double Excitation Contribution : 4.0125 % ||T1||/||T2|| : 4.8910 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 | | -0.692774 | | 3 2 | 1 1 | 3 | | 0.692774 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.042190 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.042190 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043288 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195946 Printed all double excitations greater than 0.040063 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.160302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.160302 31.573436 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.793761984915292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1709 % Double Excitation Contribution : 3.8291 % ||T1||/||T2|| : 5.0116 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 | | 0.693423 | | 3 2 | 1 1 | 3 | | 0.693423 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042899 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.041250 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042899 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.041250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039136 ******************************************************************************* -------------------------- 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= 1.264590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1405609225 31.0362414761 2 1.1665473399 31.7433678665 3 1.1932956328 32.4712259414 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.813503518537587 @@ 4 2 -105.787517101055300 @@ 4 3 -105.760768808162155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9125 % Double Excitation Contribution (+/-): 0.1949 % / 0.8926 % ||T1||/||T2|| : 9.5370 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 | | 0.703166 | | 3 2 | 1 1 | 3 | | 0.703166 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004218 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004684 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004218 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004900 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004684 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004900 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004861 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009238 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006185 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011882 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.008007 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004629 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007538 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012477 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004657 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009179 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018667 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008537 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006185 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011882 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004629 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004861 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.008007 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.009238 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004264 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007189 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004264 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008786 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007189 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005936 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012361 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015587 | | 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.004248 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007538 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012477 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018667 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004657 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.009179 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008537 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005936 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012361 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015587 | | 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004248 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004251 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007593 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004738 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017416 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004630 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005439 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014474 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018088 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004472 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015661 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005208 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012455 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004357 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012877 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020132 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007044 | | 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004336 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006133 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009782 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005208 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.007044 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004251 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007593 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004738 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.014474 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.018088 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017416 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012455 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004357 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004472 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.012877 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020132 | | 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004336 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006133 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009782 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004630 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015661 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005439 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005235 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005444 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005302 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004703 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020254 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009998 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005235 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005444 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004398 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004503 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005302 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004703 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020254 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009998 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004503 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004398 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006487 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006487 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008484 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005250 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004515 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.004325 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007748 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006702 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005874 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004211 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006232 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005874 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004211 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008484 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.004325 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005250 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004515 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006232 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007748 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.004171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7723 % Double Excitation Contribution (+/-): 0.2056 % / 1.0221 % ||T1||/||T2|| : 8.9696 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 | | -0.702751 | | 3 2 | 1 1 | 3 | | 0.702751 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009635 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.007829 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004787 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.008711 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.007829 | | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.006067 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005126 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004787 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005126 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005076 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009504 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009504 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.008528 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008690 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013924 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004739 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009550 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020304 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008781 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009504 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005076 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.008528 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009504 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004591 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004912 | | 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.006013 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004912 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004912 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004912 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.006228 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.013679 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.017048 | | 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004691 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008690 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013924 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020304 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.004739 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.009550 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.008781 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006228 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.013679 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017048 | | 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004691 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.006992 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007643 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004778 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.019978 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004728 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005546 | | 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007643 | | 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004468 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014212 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018032 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004509 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.017349 | | 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007643 | | 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004468 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005324 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012306 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004468 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012575 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020149 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007437 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005955 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009660 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005324 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.007437 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007643 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004778 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.014212 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.018032 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.019978 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.012306 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004468 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004509 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.012575 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.020149 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005955 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.009660 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004728 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.017349 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005546 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005546 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005546 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.004503 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005538 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005794 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005141 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004475 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.021650 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.010346 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.005538 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005794 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004590 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005141 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004475 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.021650 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.010346 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004590 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006782 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006782 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008609 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004923 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004571 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.008420 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008705 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005645 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.005322 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007230 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.005322 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.005645 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008609 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.004923 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.004571 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.007230 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.008420 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.008705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.004432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0091 % Double Excitation Contribution (+/-): 1.2712 % / 98.7197 % ||T1||/||T2|| : 0.0095 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 | | 0.006620 | | 3 2 | 1 1 | 3 | | -0.006620 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.709596 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.632579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.001905 Printed all double excitations greater than 0.199991 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= 1.193296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140574 31.036592 2 1.166571 31.744022 3 1.194681 32.508935 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= 1.194681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140575 31.036615 2 1.166572 31.744045 3 1.194655 32.508219 Converged root to diff. 0.000026 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.759409345725444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9157 % Double Excitation Contribution (+/-): 0.1943 % / 0.8901 % ||T1||/||T2|| : 9.5510 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 | | 0.703177 | | 3 2 | 1 1 | 3 | | 0.703177 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004215 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004686 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004215 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004907 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004686 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004907 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004853 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009232 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006181 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011874 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007992 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004628 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007526 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012463 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004660 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009176 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018608 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008524 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006181 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011874 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004628 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004853 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007992 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.009232 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004261 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007182 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004261 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008777 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007182 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005920 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012332 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015560 | | 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.004245 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007526 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012463 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018608 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004660 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.009176 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008524 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005920 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012332 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015560 | | 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004245 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004248 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007588 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004738 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017386 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004629 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005436 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014441 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018055 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004472 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015635 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005189 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012439 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004356 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012849 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020098 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007039 | | 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004336 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006124 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009775 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005189 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.007039 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004248 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007588 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004738 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.014441 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.018055 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017386 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012439 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004356 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004472 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.012849 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020098 | | 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004336 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006124 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009775 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004629 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015635 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005436 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005228 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005442 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005297 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004701 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020218 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009991 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005228 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005442 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004396 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004494 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005297 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004701 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020218 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009991 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004494 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004396 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006496 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006496 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008472 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005242 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004515 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.004321 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007738 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006701 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005863 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004209 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006223 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005863 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004209 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008472 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.004321 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005242 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004515 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006223 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007738 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.004165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7769 % Double Excitation Contribution (+/-): 0.2048 % / 1.0183 % ||T1||/||T2|| : 8.9864 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 | | -0.702767 | | 3 2 | 1 1 | 3 | | 0.702767 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009637 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.007813 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004786 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.008693 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.007813 | | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.006049 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005124 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004786 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005124 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005068 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009502 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009502 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.008509 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008679 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013912 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004739 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009547 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020239 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008764 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009502 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005068 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.008509 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009502 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004580 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004911 | | 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.006006 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004911 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004911 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004911 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.006210 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.013652 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.017018 | | 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004691 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008679 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013912 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020239 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.004739 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.009547 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.008764 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006210 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.013652 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017018 | | 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004691 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.006911 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007640 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004778 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.019941 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004727 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005543 | | 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007640 | | 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004464 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014170 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.017992 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004509 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.017315 | | 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007640 | | 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004464 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005316 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012285 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004464 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012537 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020110 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007434 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005952 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009659 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005316 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.007434 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007640 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004778 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.014170 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.017992 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.019941 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.012285 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004464 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004509 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.012537 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.020110 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005952 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.009659 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004727 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.017315 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005543 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005543 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005543 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.004519 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005526 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005792 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005141 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004471 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.021548 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.010318 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.005526 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005792 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004580 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005141 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004471 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.021548 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.010318 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004580 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006781 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006781 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008592 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004921 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004570 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.008411 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008700 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005634 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.005304 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007223 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.005304 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.005634 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008592 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.004921 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.004570 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.007223 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.008411 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.008700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.004424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0091 % Double Excitation Contribution (+/-): 1.2757 % / 98.7152 % ||T1||/||T2|| : 0.0095 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 | | 0.006611 | | 3 2 | 1 1 | 3 | | -0.006611 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.709732 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.632125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.001903 Printed all double excitations greater than 0.199991 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= 1.166572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140579 31.036726 2 1.166580 31.744265 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.787484144240267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9173 % Double Excitation Contribution (+/-): 0.1940 % / 0.8887 % ||T1||/||T2|| : 9.5583 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 | | 0.703182 | | 3 2 | 1 1 | 3 | | 0.703182 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004217 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004685 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004217 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004902 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004685 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004902 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004849 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009234 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006183 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011875 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007984 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004629 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007522 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012460 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004659 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009175 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018561 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008512 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006183 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011875 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004629 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004849 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007984 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.009234 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004262 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007184 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004262 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008781 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007184 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005911 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012317 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015545 | | 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.004243 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007522 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012460 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018561 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004659 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.009175 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008512 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005911 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012317 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015545 | | 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004243 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004250 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007588 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004739 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017376 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004628 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005435 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014423 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018038 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004473 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015628 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005192 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012432 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004354 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012831 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020077 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007039 | | 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004336 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006126 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009776 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005192 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.007039 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004250 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007588 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004739 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.014423 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.018038 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017376 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012432 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004354 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004473 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.012831 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020077 | | 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004336 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006126 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009776 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004628 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015628 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005435 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005222 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005441 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005298 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004700 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020186 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009985 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005222 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005441 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004396 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004488 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005298 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004700 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020186 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009985 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004488 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004396 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006489 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006489 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008463 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005245 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004514 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.004314 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007738 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006700 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005853 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004207 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006223 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005853 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004207 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008463 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.004314 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005245 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004514 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006223 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007738 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.004162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7783 % Double Excitation Contribution (+/-): 0.2046 % / 1.0172 % ||T1||/||T2|| : 8.9917 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 | | -0.702772 | | 3 2 | 1 1 | 3 | | 0.702772 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009627 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.007808 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004786 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.008688 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.007808 | | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.006042 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005127 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004786 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005127 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005065 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009499 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009499 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.008504 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008675 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013908 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004738 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009545 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020215 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008758 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009499 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005065 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.008504 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009499 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004578 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004911 | | 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.006002 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004911 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004911 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004911 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.006205 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.013643 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.017008 | | 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004690 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008675 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013908 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020215 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.004738 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.009545 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.008758 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006205 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.013643 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017008 | | 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004690 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.006901 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007637 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004776 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.019931 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004727 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005542 | | 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007637 | | 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004463 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014159 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.017982 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004507 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.017306 | | 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007637 | | 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004463 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005311 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012280 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004463 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012527 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020099 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007434 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005950 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009657 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005311 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.007434 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007637 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004776 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.014159 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.017982 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.019931 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.012280 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004463 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004507 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.012527 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.020099 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005950 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.009657 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004727 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.017306 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005542 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005542 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005542 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.004514 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005523 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005791 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005140 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004469 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.021523 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.010311 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.005523 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005791 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004578 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005140 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004469 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.021523 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.010311 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004578 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006784 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006784 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008587 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004918 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004570 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.008407 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008700 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005630 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.005298 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007220 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.005298 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.005630 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008587 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.004918 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.004570 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.007220 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.008407 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.008700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.004421 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.140579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140582 31.036828 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.813481967738454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9184 % Double Excitation Contribution (+/-): 0.1938 % / 0.8879 % ||T1||/||T2|| : 9.5631 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 | | 0.703186 | | 3 2 | 1 1 | 3 | | 0.703186 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004214 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004686 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004214 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004905 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004686 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004905 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004846 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009231 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006181 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011872 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007980 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004629 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007519 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012458 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004659 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009175 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018537 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008506 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006181 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011872 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004629 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004846 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007980 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.009231 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004261 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007182 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004261 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008777 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007182 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005906 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012308 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015537 | | 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.004242 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007519 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012458 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018537 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004659 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.009175 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008506 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005906 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012308 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015537 | | 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004242 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004248 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007586 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004738 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017369 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004627 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005434 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014414 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018029 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004472 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015622 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005187 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012428 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004354 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012822 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020067 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007038 | | 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004336 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006124 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009774 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005187 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.007038 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004248 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007586 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004738 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.014414 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.018029 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017369 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012428 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004354 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004472 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.012822 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020067 | | 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004336 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006124 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009774 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004627 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015622 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005434 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005219 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005440 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005298 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004700 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020167 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009979 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005219 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005440 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004395 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004486 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005298 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004700 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020167 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009979 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004486 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004395 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006492 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006492 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008458 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005242 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004514 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.004311 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007735 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006699 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005848 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004206 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006220 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005848 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004206 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008458 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.004311 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005242 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004514 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006220 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007735 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.004160 ******************************************************************************* -------------------------- 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= 0.948436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8545353482 23.2530896816 2 0.9474959752 25.7826770177 3 0.9491125905 25.8266673588 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.099529092776194 @@ 5 2 -106.006568465835883 @@ 5 3 -106.004951850499509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3670 % Double Excitation Contribution : 4.6330 % ||T1||/||T2|| : 4.5370 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 | | -0.421067 | | 5 1 | 1 2 | 7 | | 0.868996 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.087868 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100272 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047753 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.046739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195312 Printed all double excitations greater than 0.043049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8141 % Double Excitation Contribution : 4.1859 % ||T1||/||T2|| : 4.7843 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 | | 0.684033 | | 7 3 | 1 1 | 16 | | -0.684033 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078185 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195769 Printed all double excitations greater than 0.040919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5965 % Double Excitation Contribution : 5.4035 % ||T1||/||T2|| : 4.1841 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 | | 0.880645 | | 5 1 | 1 2 | 7 | | 0.388646 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048881 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.071517 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.071517 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048881 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.097165 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.056272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194521 Printed all double excitations greater than 0.046491 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= 0.949113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854536 23.253096 2 0.947496 25.782674 3 0.949113 25.826676 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -106.004951517048653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3670 % Double Excitation Contribution : 4.6330 % ||T1||/||T2|| : 4.5370 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 | | -0.421069 | | 5 1 | 1 2 | 7 | | 0.868996 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.087868 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100272 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047753 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.046739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195312 Printed all double excitations greater than 0.043049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8141 % Double Excitation Contribution : 4.1859 % ||T1||/||T2|| : 4.7843 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 | | 0.684033 | | 7 3 | 1 1 | 16 | | -0.684033 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078185 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195769 Printed all double excitations greater than 0.040919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5965 % Double Excitation Contribution : 5.4035 % ||T1||/||T2|| : 4.1841 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 | | 0.880644 | | 5 1 | 1 2 | 7 | | 0.388648 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048881 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.071517 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.071517 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048881 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.097164 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.056272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194521 Printed all double excitations greater than 0.046491 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= 0.947496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854535 23.253081 2 0.947496 25.782681 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.006568321006441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3670 % Double Excitation Contribution : 4.6330 % ||T1||/||T2|| : 4.5370 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 | | -0.421069 | | 5 1 | 1 2 | 7 | | 0.868996 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.087868 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100272 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047753 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.046739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195312 Printed all double excitations greater than 0.043049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8141 % Double Excitation Contribution : 4.1859 % ||T1||/||T2|| : 4.7843 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 | | 0.684033 | | 7 3 | 1 1 | 16 | | -0.684033 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078185 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195769 Printed all double excitations greater than 0.040919 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.854535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854532 23.253007 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.099532137718001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3809 % Double Excitation Contribution : 4.6191 % ||T1||/||T2|| : 4.5442 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 | | -0.421018 | | 5 1 | 1 2 | 7 | | 0.869100 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.087713 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100053 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047716 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.046704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042984 ******************************************************************************* -------------------------- 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= 0.915799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7780363477 21.1714459864 2 0.8802271176 23.9521982900 3 0.9164867486 24.9388730397 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.176028093309938 @@ 5 2 -106.073837323370000 @@ 5 3 -106.037577692397875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3717 % Double Excitation Contribution (+/-): 0.1176 % / 0.5107 % ||T1||/||T2|| : 12.5761 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 | | -0.564415 | | 1 5 | 2 1 | 20 | | -0.200457 | | 5 1 | 1 2 | 7 | | 0.781827 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.018148 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015944 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015944 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.016326 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016533 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2636 % Double Excitation Contribution (+/-): 0.1892 % / 0.5471 % ||T1||/||T2|| : 11.6103 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 | | 0.679233 | | 7 3 | 1 1 | 16 | | 0.679233 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017283 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.017283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2650 % Double Excitation Contribution (+/-): 0.1587 % / 0.5763 % ||T1||/||T2|| : 11.6209 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 | | 0.689156 | | 7 3 | 1 1 | 16 | | -0.689156 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017574 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.017574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017147 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= 0.916487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.778037 21.171461 2 0.880228 23.952212 3 0.916487 24.938888 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -106.037577154713446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3717 % Double Excitation Contribution (+/-): 0.1176 % / 0.5107 % ||T1||/||T2|| : 12.5761 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 | | -0.564415 | | 1 5 | 2 1 | 20 | | -0.200457 | | 5 1 | 1 2 | 7 | | 0.781827 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.018148 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015944 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015944 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.016326 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016533 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2636 % Double Excitation Contribution (+/-): 0.1892 % / 0.5471 % ||T1||/||T2|| : 11.6103 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 | | 0.679233 | | 7 3 | 1 1 | 16 | | 0.679233 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017283 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.017283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2650 % Double Excitation Contribution (+/-): 0.1587 % / 0.5763 % ||T1||/||T2|| : 11.6209 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 | | 0.689156 | | 7 3 | 1 1 | 16 | | -0.689156 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017574 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.017574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017147 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= 0.880228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.778023 21.171093 2 0.880221 23.952036 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.073843295301472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3723 % Double Excitation Contribution (+/-): 0.1174 % / 0.5102 % ||T1||/||T2|| : 12.5826 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 | | -0.564386 | | 1 5 | 2 1 | 20 | | -0.200452 | | 5 1 | 1 2 | 7 | | 0.781855 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.018134 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015929 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015929 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.016312 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016515 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2644 % Double Excitation Contribution (+/-): 0.1890 % / 0.5466 % ||T1||/||T2|| : 11.6164 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 | | 0.679233 | | 7 3 | 1 1 | 16 | | 0.679233 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017270 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.017270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017154 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.778023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.777989 21.170151 Converged root to diff. 0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.176075693171811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3741 % Double Excitation Contribution (+/-): 0.1170 % / 0.5089 % ||T1||/||T2|| : 12.6008 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 | | -0.564327 | | 1 5 | 2 1 | 20 | | -0.200420 | | 5 1 | 1 2 | 7 | | 0.781921 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.018099 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015890 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015890 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.016265 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016471 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015822 ******************************************************************************* -------------------------- 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= 1.189102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6705705646 18.2471532745 2 0.8508305768 23.1522777238 3 1.1877148783 32.3193658856 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.283493876358193 @@ 6 2 -106.103233864171699 @@ 6 3 -105.766349562694089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6258 % Double Excitation Contribution : 4.3742 % ||T1||/||T2|| : 4.6756 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 | | 0.964856 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.091436 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049275 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.061584 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044010 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.059328 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.044279 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.045515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195577 Printed all double excitations greater than 0.041829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9915 % Double Excitation Contribution : 4.0085 % ||T1||/||T2|| : 4.8935 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 | | 0.974996 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042913 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.060594 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.058767 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043615 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.050368 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071338 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195950 Printed all double excitations greater than 0.040043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2077 % Double Excitation Contribution : 5.7923 % ||T1||/||T2|| : 4.0329 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 | | 0.965534 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067740 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.085489 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.058940 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.051292 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.067264 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.102461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048134 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= 1.187715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670570 18.247125 2 0.850830 23.152269 3 1.187715 32.319361 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -105.766349752853756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6258 % Double Excitation Contribution : 4.3742 % ||T1||/||T2|| : 4.6756 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 | | 0.964856 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.091436 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049275 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.061584 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044010 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.059328 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.044279 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.045515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195577 Printed all double excitations greater than 0.041829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9915 % Double Excitation Contribution : 4.0085 % ||T1||/||T2|| : 4.8935 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 | | 0.974996 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042913 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.060594 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.058767 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043615 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.050368 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071338 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195950 Printed all double excitations greater than 0.040043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2077 % Double Excitation Contribution : 5.7923 % ||T1||/||T2|| : 4.0329 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 | | 0.965534 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067740 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.085489 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.058940 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.051292 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.067264 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.102461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048134 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= 0.850830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670438 18.243535 2 0.850821 23.152024 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.103243200064000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6802 % Double Excitation Contribution : 4.3198 % ||T1||/||T2|| : 4.7063 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 | | 0.965134 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.090661 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049142 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.060982 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.043879 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.058964 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.043803 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.045119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0353 % Double Excitation Contribution : 3.9647 % ||T1||/||T2|| : 4.9217 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 | | 0.975229 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042794 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.060048 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.058285 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043480 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.049986 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070840 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195995 Printed all double excitations greater than 0.039823 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670382 18.242034 Converged root to diff. 0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -106.283682019857238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7049 % Double Excitation Contribution : 4.2951 % ||T1||/||T2|| : 4.7204 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 | | 0.965264 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.090315 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049080 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.060716 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.043817 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.058791 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.043593 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.044936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041449 ******************************************************************************* -------------------------- 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= 1.175216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6100182919 16.5994421166 2 0.8388772923 22.8270123056 3 1.1744603158 31.9586908920 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.344046149082075 @@ 6 2 -106.115187148712167 @@ 6 3 -105.779604125227024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0374 % Double Excitation Contribution (+/-): 0.1948 % / 0.7678 % ||T1||/||T2|| : 10.1435 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 | | 0.974923 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020800 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032356 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023148 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026190 | | 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9712 % Double Excitation Contribution (+/-): 0.1605 % / 0.8683 % ||T1||/||T2|| : 9.8082 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 | | 0.986925 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021627 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.030534 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030822 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021825 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021398 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3731 % Double Excitation Contribution (+/-): 0.3038 % / 1.3230 % ||T1||/||T2|| : 7.7761 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 | | 0.982466 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.027475 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.028769 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.044805 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.031237 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026133 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.039592 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.037529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025510 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= 1.174460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610017 16.599418 2 0.838877 22.826997 3 1.174459 31.958662 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -105.779605182513265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0374 % Double Excitation Contribution (+/-): 0.1948 % / 0.7678 % ||T1||/||T2|| : 10.1435 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 | | 0.974923 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020800 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032356 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023148 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026190 | | 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9712 % Double Excitation Contribution (+/-): 0.1605 % / 0.8683 % ||T1||/||T2|| : 9.8082 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 | | 0.986925 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021627 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.030534 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030822 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021825 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021398 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3731 % Double Excitation Contribution (+/-): 0.3038 % / 1.3230 % ||T1||/||T2|| : 7.7761 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 | | 0.982466 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.027475 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.028769 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.044805 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.031237 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026133 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.039592 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.037529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025510 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= 0.838877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609917 16.596675 2 0.838859 22.826521 Converged root to diff. 0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.115205193329246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0485 % Double Excitation Contribution (+/-): 0.1924 % / 0.7591 % ||T1||/||T2|| : 10.2027 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 | | 0.975010 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020750 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032085 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023088 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026022 | | 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9819 % Double Excitation Contribution (+/-): 0.1586 % / 0.8595 % ||T1||/||T2|| : 9.8601 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 | | 0.986972 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021577 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.030279 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030586 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021765 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021221 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020180 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.609917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609867 16.595339 Converged root to diff. 0.000049 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -106.344196947043670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0550 % Double Excitation Contribution (+/-): 0.1910 % / 0.7540 % ||T1||/||T2|| : 10.2383 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 | | 0.975060 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020719 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.031915 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023046 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025928 | | 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019442 ******************************************************************************* -------------------------- 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= 1.189102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6705705646 18.2471532745 2 0.8508305768 23.1522777238 3 1.1877148783 32.3193658856 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.283493876358179 @@ 7 2 -106.103233864171699 @@ 7 3 -105.766349562694103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6258 % Double Excitation Contribution : 4.3742 % ||T1||/||T2|| : 4.6756 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 | | 0.964856 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.061584 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049275 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044010 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.091436 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.059328 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.044279 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.045515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195577 Printed all double excitations greater than 0.041829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9915 % Double Excitation Contribution : 4.0085 % ||T1||/||T2|| : 4.8935 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 | | 0.974996 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043615 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042913 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.058767 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.060594 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.050368 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071338 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195950 Printed all double excitations greater than 0.040043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2077 % Double Excitation Contribution : 5.7923 % ||T1||/||T2|| : 4.0329 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 | | 0.965534 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067740 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.085489 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.067264 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.051292 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.058940 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.102461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048134 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= 1.187715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670570 18.247125 2 0.850830 23.152269 3 1.187715 32.319361 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -105.766349752853742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6258 % Double Excitation Contribution : 4.3742 % ||T1||/||T2|| : 4.6756 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 | | 0.964856 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.061584 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049275 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044010 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.091436 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.059328 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.044279 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.045515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195577 Printed all double excitations greater than 0.041829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9915 % Double Excitation Contribution : 4.0085 % ||T1||/||T2|| : 4.8935 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 | | 0.974996 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043615 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042913 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.058767 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.060594 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.050368 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071338 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195950 Printed all double excitations greater than 0.040043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2077 % Double Excitation Contribution : 5.7923 % ||T1||/||T2|| : 4.0329 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 | | 0.965534 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067740 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.085489 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.067264 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.051292 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.058940 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.102461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048134 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= 0.850830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670438 18.243535 2 0.850821 23.152024 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.103243200064000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6802 % Double Excitation Contribution : 4.3198 % ||T1||/||T2|| : 4.7063 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 | | 0.965134 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.060982 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049142 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.043879 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.090661 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.058964 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.043803 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.045119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0353 % Double Excitation Contribution : 3.9647 % ||T1||/||T2|| : 4.9217 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 | | 0.975229 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043480 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042794 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.058285 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.060048 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.049986 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070840 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195995 Printed all double excitations greater than 0.039823 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670382 18.242034 Converged root to diff. 0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -106.283682019857238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7049 % Double Excitation Contribution : 4.2951 % ||T1||/||T2|| : 4.7204 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 | | 0.965264 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.060716 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049080 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.043817 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.090315 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.058791 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.043593 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.044936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041449 ******************************************************************************* -------------------------- 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= 1.175216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6100182919 16.5994421166 2 0.8388772923 22.8270123056 3 1.1744603158 31.9586908920 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.344046149082075 @@ 7 2 -106.115187148712167 @@ 7 3 -105.779604125227038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0374 % Double Excitation Contribution (+/-): 0.1948 % / 0.7678 % ||T1||/||T2|| : 10.1435 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 | | 0.974923 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032356 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020800 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023148 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026190 | | 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9712 % Double Excitation Contribution (+/-): 0.1605 % / 0.8683 % ||T1||/||T2|| : 9.8082 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 | | 0.986925 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021825 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021627 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030822 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.030534 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021398 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3731 % Double Excitation Contribution (+/-): 0.3038 % / 1.3230 % ||T1||/||T2|| : 7.7761 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 | | 0.982466 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.027475 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.028769 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.044805 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.039592 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026133 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.031237 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.037529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025510 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= 1.174460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610017 16.599418 2 0.838877 22.826997 3 1.174459 31.958662 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -105.779605182513237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0374 % Double Excitation Contribution (+/-): 0.1948 % / 0.7678 % ||T1||/||T2|| : 10.1435 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 | | 0.974923 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032356 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020800 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023148 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026190 | | 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9712 % Double Excitation Contribution (+/-): 0.1605 % / 0.8683 % ||T1||/||T2|| : 9.8082 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 | | 0.986925 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021825 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021627 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030822 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.030534 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021398 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3731 % Double Excitation Contribution (+/-): 0.3038 % / 1.3230 % ||T1||/||T2|| : 7.7761 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 | | 0.982466 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.027475 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.028769 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.044805 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.039592 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026133 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.031237 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.037529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025510 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= 0.838877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609917 16.596675 2 0.838859 22.826521 Converged root to diff. 0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.115205193329246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0485 % Double Excitation Contribution (+/-): 0.1924 % / 0.7591 % ||T1||/||T2|| : 10.2027 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 | | 0.975010 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032085 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020750 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023088 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026022 | | 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9819 % Double Excitation Contribution (+/-): 0.1586 % / 0.8595 % ||T1||/||T2|| : 9.8601 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 | | 0.986972 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021765 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021577 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030586 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.030279 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021221 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020180 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.609917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609867 16.595339 Converged root to diff. 0.000049 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -106.344196947043670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0550 % Double Excitation Contribution (+/-): 0.1910 % / 0.7540 % ||T1||/||T2|| : 10.2383 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 | | 0.975060 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.031915 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020719 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023046 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025928 | | 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019442 ******************************************************************************* -------------------------- 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= 1.436067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9472820561 25.7768559837 2 0.9483023957 25.8046208354 3 1.3558280250 36.8939573119 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.006782384906799 @@ 8 2 -106.005762045350409 @@ 8 3 -105.598236415968941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6900 % Double Excitation Contribution : 4.3100 % ||T1||/||T2|| : 4.7119 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 | | 0.683572 | | 7 2 | 1 1 | 3 | | 0.683572 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080456 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3276 % Double Excitation Contribution : 2.6724 % ||T1||/||T2|| : 6.0349 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 | | 0.687421 | | 7 2 | 1 1 | 3 | | -0.687421 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.036871 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.032799 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036163 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.036871 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036163 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.032799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0167 % Double Excitation Contribution : 99.9833 % ||T1||/||T2|| : 0.0129 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 | | 0.008759 | | 6 3 | 2 1 | 7 | | 0.002646 | | 7 2 | 1 1 | 3 | | -0.008759 | | 7 2 | 2 1 | 4 | | -0.002646 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.538224 | | 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.298572 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.302010 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.538224 | | 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.298572 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.302009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.002588 Printed all double excitations greater than 0.199983 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= 1.355828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947321 25.777907 2 0.948284 25.804131 3 1.357752 36.946319 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= 1.357752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947320 25.777898 2 0.948285 25.804158 3 1.357712 36.945211 Converged root to diff. 0.000041 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -105.596352874543300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7136 % Double Excitation Contribution : 4.2864 % ||T1||/||T2|| : 4.7254 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 | | 0.683658 | | 7 2 | 1 1 | 3 | | 0.683658 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080027 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3362 % Double Excitation Contribution : 2.6638 % ||T1||/||T2|| : 6.0449 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 | | 0.687456 | | 7 2 | 1 1 | 3 | | -0.687456 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.036736 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.032676 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036067 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.036736 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036067 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.032676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197318 Printed all double excitations greater than 0.032642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0164 % Double Excitation Contribution : 99.9836 % ||T1||/||T2|| : 0.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.008605 | | 6 3 | 2 1 | 7 | | 0.002778 | | 7 2 | 1 1 | 3 | | -0.008605 | | 7 2 | 2 1 | 4 | | -0.002778 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.536067 | | 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.300057 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.304199 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.536067 | | 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.300057 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.304199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.002558 Printed all double excitations greater than 0.199984 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.948285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947496 25.782690 2 0.948233 25.802731 Converged root to diff. 0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.005831500036081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8142 % Double Excitation Contribution : 4.1858 % ||T1||/||T2|| : 4.7844 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 | | 0.684029 | | 7 2 | 1 1 | 3 | | 0.684029 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078191 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195769 Printed all double excitations greater than 0.040919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3741 % Double Excitation Contribution : 2.6259 % ||T1||/||T2|| : 6.0895 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 | | 0.687601 | | 7 2 | 1 1 | 3 | | -0.687601 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.036136 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.035647 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.036136 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.035647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032409 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.947496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.947497 25.782694 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -106.006567858202800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8142 % Double Excitation Contribution : 4.1858 % ||T1||/||T2|| : 4.7844 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 | | 0.684029 | | 7 2 | 1 1 | 3 | | 0.684029 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078191 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195769 Printed all double excitations greater than 0.040919 ******************************************************************************* -------------------------- 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= 1.286905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9165791314 24.9413869042 2 0.9408659663 25.6022652992 3 1.2158618484 33.0852839042 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.037485309575573 @@ 8 2 -106.013198474698854 @@ 8 3 -105.738202592561123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2546 % Double Excitation Contribution (+/-): 0.1616 % / 0.5838 % ||T1||/||T2|| : 11.5395 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 | | 0.689108 | | 7 2 | 1 1 | 3 | | 0.689108 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.017818 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.017818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6742 % Double Excitation Contribution (+/-): 0.2064 % / 1.1194 % ||T1||/||T2|| : 8.6270 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 | | 0.691563 | | 7 2 | 1 1 | 3 | | -0.691563 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.042596 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.042596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8074 % Double Excitation Contribution (+/-): 0.6107 % / 97.5819 % ||T1||/||T2|| : 0.1357 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 | | 0.110950 | | 8 1 | 1 2 | 2 | | -0.075568 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.669117 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.669117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.026888 Printed all double excitations greater than 0.198184 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= 1.215862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916558 24.940821 2 0.940903 25.603272 3 1.217238 33.122722 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= 1.217238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916560 24.940857 2 0.940904 25.603297 3 1.217212 33.122028 Converged root to diff. 0.000026 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -105.736852267890981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2566 % Double Excitation Contribution (+/-): 0.1610 % / 0.5823 % ||T1||/||T2|| : 11.5551 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 | | 0.689123 | | 7 2 | 1 1 | 3 | | 0.689123 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.017777 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.017777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6803 % Double Excitation Contribution (+/-): 0.2056 % / 1.1142 % ||T1||/||T2|| : 8.6471 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 | | 0.691589 | | 7 2 | 1 1 | 3 | | -0.691589 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.042412 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.042412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8175 % Double Excitation Contribution (+/-): 0.6099 % / 97.5727 % ||T1||/||T2|| : 0.1361 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 | | 0.111315 | | 8 1 | 1 2 | 2 | | -0.075685 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.668967 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.668967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.026963 Printed all double excitations greater than 0.198174 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= 0.940904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916489 24.938928 2 0.941049 25.607258 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= 0.941049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916489 24.938931 2 0.941050 25.607260 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.013014916752326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2642 % Double Excitation Contribution (+/-): 0.1589 % / 0.5769 % ||T1||/||T2|| : 11.6152 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 | | 0.689161 | | 7 2 | 1 1 | 3 | | 0.689161 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.017594 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.017594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7022 % Double Excitation Contribution (+/-): 0.2028 % / 1.0951 % ||T1||/||T2|| : 8.7207 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 | | 0.691674 | | 7 2 | 1 1 | 3 | | -0.691674 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041723 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022785 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.916489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916487 24.938871 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -106.037577784089564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2648 % Double Excitation Contribution (+/-): 0.1587 % / 0.5764 % ||T1||/||T2|| : 11.6200 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 | | 0.689163 | | 7 2 | 1 1 | 3 | | 0.689163 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.017580 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.017580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017148 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.7278807944 Total MP2 energy: -106.9344042546 Total CC2 energy: -106.9350181042 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8760299 | 23.83799 | 192266.343 | 97.56 | | ^1Ag | 2 | 0.9702225 | 26.40110 | 212939.217 | 96.88 | | ^1Ag | 3 | 1.0941472 | 29.77326 | 240137.543 | 97.19 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7689699 | 20.92473 | 168769.377 | 99.62 | | ^3Ag | 2 | 0.9487475 | 25.81673 | 208226.005 | 98.77 | | ^3Ag | 3 | 1.0115473 | 27.52560 | 222008.973 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6936772 | 18.87592 | 152244.540 | 97.53 | | ^1B3u | 2 | 0.8842717 | 24.06226 | 194075.197 | 97.54 | | ^1B3u | 3 | 1.2613205 | 34.32228 | 276827.845 | 97.37 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5892843 | 16.03524 | 129332.955 | 99.45 | | ^3B3u | 2 | 0.8566596 | 23.31089 | 188015.039 | 99.28 | | ^3B3u | 3 | 1.2450752 | 33.88022 | 273262.424 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6936772 | 18.87592 | 152244.540 | 97.53 | | ^1B2u | 2 | 0.8842717 | 24.06226 | 194075.197 | 97.54 | | ^1B2u | 3 | 1.2613205 | 34.32228 | 276827.845 | 97.37 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5892843 | 16.03524 | 129332.955 | 99.45 | | ^3B2u | 2 | 0.8566596 | 23.31089 | 188015.039 | 99.28 | | ^3B2u | 3 | 1.2450752 | 33.88022 | 273262.424 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1717896 | 31.88602 | 257178.092 | 98.03 | | ^1B1g | 2 | 1.1777386 | 32.04790 | 258483.734 | 98.12 | | ^1B1g | 3 | 1.7744511 | 48.28527 | 389446.996 | 97.33 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1514788 | 31.33333 | 252720.388 | 99.45 | | ^3B1g | 2 | 1.1794868 | 32.09547 | 258867.419 | 99.39 | | ^3B1g | 3 | 1.7579514 | 47.83629 | 385825.730 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8605966 | 23.41802 | 188879.115 | 97.37 | | ^1B1u | 2 | 0.9507016 | 25.86991 | 208654.889 | 96.69 | | ^1B1u | 3 | 0.9554485 | 25.99908 | 209696.716 | 97.95 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7792404 | 21.20421 | 171023.505 | 99.62 | | ^3B1u | 2 | 0.8837872 | 24.04907 | 193968.875 | 99.50 | | ^3B1u | 3 | 0.9187579 | 25.00067 | 201644.054 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6735977 | 18.32952 | 147837.596 | 97.40 | | ^1B2g | 2 | 0.8554083 | 23.27684 | 187740.427 | 97.78 | | ^1B2g | 3 | 1.1978927 | 32.59632 | 262907.048 | 96.95 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6114222 | 16.63764 | 134191.657 | 99.36 | | ^3B2g | 2 | 0.8428276 | 22.93451 | 184979.272 | 99.38 | | ^3B2g | 3 | 1.1826173 | 32.18065 | 259554.493 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6735977 | 18.32952 | 147837.596 | 97.40 | | ^1B3g | 2 | 0.8554083 | 23.27684 | 187740.427 | 97.78 | | ^1B3g | 3 | 1.1978927 | 32.59632 | 262907.048 | 96.95 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6114222 | 16.63764 | 134191.657 | 99.36 | | ^3B3g | 2 | 0.8428276 | 22.93451 | 184979.272 | 99.38 | | ^3B3g | 3 | 1.1826173 | 32.18065 | 259554.493 | 99.06 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9512799 | 25.88564 | 208781.807 | 98.27 | | ^1Au | 2 | 0.9554487 | 25.99908 | 209696.746 | 97.95 | | ^1Au | 3 | 1.6891857 | 45.96508 | 370733.399 | 96.93 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9187578 | 25.00067 | 201644.023 | 99.49 | | ^3Au | 2 | 0.9502753 | 25.85831 | 208561.328 | 99.34 | | ^3Au | 3 | 1.6515635 | 44.94133 | 362476.283 | 99.10 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.0589881804 2 ^1Ag -105.9647956318 3 ^1Ag -105.8408709432 1 ^3Ag -106.1660482371 2 ^3Ag -105.9862706092 3 ^3Ag -105.9234707853 1 ^1B3u -106.2413409325 2 ^1B3u -106.0507464341 3 ^1B3u -105.6736976256 1 ^3B3u -106.3457337960 2 ^3B3u -106.0783585450 3 ^3B3u -105.6899428779 1 ^1B2u -106.2413409325 2 ^1B2u -106.0507464341 3 ^1B2u -105.6736976256 1 ^3B2u -106.3457337960 2 ^3B2u -106.0783585450 3 ^3B2u -105.6899428779 1 ^1B1g -105.7632284887 2 ^1B1g -105.7572795420 3 ^1B1g -105.1605670118 1 ^3B1g -105.7835392812 2 ^3B1g -105.7555313450 3 ^3B1g -105.1770667149 1 ^1B1u -106.0744215238 2 ^1B1u -105.9843164674 3 ^1B1u -105.9795695571 1 ^3B1u -106.1557776702 2 ^3B1u -106.0512308737 3 ^3B1u -106.0162601850 1 ^1B2g -106.2614204477 2 ^1B2g -106.0796097722 3 ^1B2g -105.7371254409 1 ^3B2g -106.3235959228 2 ^3B2g -106.0921905174 3 ^3B2g -105.7524008054 1 ^1B3g -106.2614204477 2 ^1B3g -106.0796097722 3 ^1B3g -105.7371254409 1 ^3B3g -106.3235959228 2 ^3B3g -106.0921905174 3 ^3B3g -105.7524008054 1 ^1Au -105.9837381859 2 ^1Au -105.9795694191 3 ^1Au -105.2458324330 1 ^3Au -106.0162603232 2 ^3Au -105.9847427643 3 ^3Au -105.2834546230 Total SCF energy: -106.7278807944 Total RSTAR energy: -106.9350181042 Total CCSD energy: -106.9500911471 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8704318 | 23.68565 | 191037.697 | 96.28 | | ^1Ag | 2 | 0.9653418 | 26.26829 | 211868.032 | 95.71 | | ^1Ag | 3 | 1.0845661 | 29.51254 | 238034.734 | 95.73 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7673857 | 20.88163 | 168421.691 | 99.44 | | ^3Ag | 2 | 0.9464196 | 25.75339 | 207715.082 | 98.53 | | ^3Ag | 3 | 1.0051452 | 27.35139 | 220603.866 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6885936 | 18.73758 | 151128.816 | 96.16 | | ^1B3u | 2 | 0.8761158 | 23.84032 | 192285.197 | 96.19 | | ^1B3u | 3 | 1.2510011 | 34.04147 | 274563.009 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5875073 | 15.98689 | 128942.955 | 99.25 | | ^3B3u | 2 | 0.8494859 | 23.11569 | 186440.596 | 98.96 | | ^3B3u | 3 | 1.2363189 | 33.64195 | 271340.626 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6885936 | 18.73758 | 151128.816 | 96.16 | | ^1B2u | 2 | 0.8761158 | 23.84032 | 192285.197 | 96.19 | | ^1B2u | 3 | 1.2510011 | 34.04147 | 274563.009 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5875073 | 15.98689 | 128942.955 | 99.25 | | ^3B2u | 2 | 0.8494859 | 23.11569 | 186440.596 | 98.96 | | ^3B2u | 3 | 1.2363189 | 33.64195 | 271340.626 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1612435 | 31.59904 | 254863.492 | 96.67 | | ^1B1g | 2 | 1.1657363 | 31.72130 | 255849.541 | 96.54 | | ^1B1g | 3 | 1.2920828 | 35.15936 | 283579.402 | 0.58 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1412305 | 31.05446 | 250471.149 | 99.07 | | ^3B1g | 2 | 1.1675461 | 31.77055 | 256246.754 | 98.96 | | ^3B1g | 3 | 1.2645900 | 34.41124 | 277545.419 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8544130 | 23.24976 | 187521.986 | 95.87 | | ^1B1u | 2 | 0.9484112 | 25.80758 | 208152.202 | 95.45 | | ^1B1u | 3 | 0.9484358 | 25.80825 | 208157.588 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7769022 | 21.14058 | 170510.316 | 99.44 | | ^3B1u | 2 | 0.8795240 | 23.93306 | 193033.198 | 99.34 | | ^3B1u | 3 | 0.9157993 | 24.92017 | 200994.719 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6692121 | 18.21019 | 146875.076 | 96.20 | | ^1B2g | 2 | 0.8499141 | 23.12734 | 186534.588 | 96.47 | | ^1B2g | 3 | 1.1891025 | 32.35712 | 260977.823 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6088753 | 16.56834 | 133632.672 | 99.16 | | ^3B2g | 2 | 0.8379385 | 22.80147 | 183906.239 | 99.09 | | ^3B2g | 3 | 1.1752160 | 31.97925 | 257930.091 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6692121 | 18.21019 | 146875.076 | 96.20 | | ^1B3g | 2 | 0.8499141 | 23.12734 | 186534.588 | 96.47 | | ^1B3g | 3 | 1.1891025 | 32.35712 | 260977.823 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6088753 | 16.56834 | 133632.672 | 99.16 | | ^3B3g | 2 | 0.8379385 | 22.80147 | 183906.239 | 99.09 | | ^3B3g | 3 | 1.1752160 | 31.97925 | 257930.091 | 98.67 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9481389 | 25.80017 | 208092.444 | 97.66 | | ^1Au | 2 | 0.9484358 | 25.80825 | 208157.588 | 96.48 | | ^1Au | 3 | 1.4360667 | 39.07736 | 315180.206 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9157985 | 24.92015 | 200994.547 | 99.35 | | ^3Au | 2 | 0.9422662 | 25.64037 | 206803.523 | 98.92 | | ^3Au | 3 | 1.2869053 | 35.01848 | 282443.071 | 2.48 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.0796593452 2 ^1Ag -105.9847493538 3 ^1Ag -105.8655250855 1 ^3Ag -106.1827054512 2 ^3Ag -106.0036715885 3 ^3Ag -105.9449459666 1 ^1B3u -106.2614975879 2 ^1B3u -106.0739753193 3 ^1B3u -105.6990900166 1 ^3B3u -106.3625838094 2 ^3B3u -106.1006052775 3 ^3B3u -105.7137722752 1 ^1B2u -106.2614975879 2 ^1B2u -106.0739753193 3 ^1B2u -105.6990900166 1 ^3B2u -106.3625838094 2 ^3B2u -106.1006052775 3 ^3B2u -105.7137722752 1 ^1B1g -105.7888476228 2 ^1B1g -105.7843548555 3 ^1B1g -105.6580083108 1 ^3B1g -105.8088606092 2 ^3B1g -105.7825450166 3 ^3B1g -105.6855011570 1 ^1B1u -106.0956781052 2 ^1B1u -106.0016799241 3 ^1B1u -106.0016553841 1 ^3B1u -106.1731889748 2 ^3B1u -106.0705671720 3 ^3B1u -106.0342918149 1 ^1B2g -106.2808790541 2 ^1B2g -106.1001770205 3 ^1B2g -105.7609886829 1 ^3B2g -106.3412158871 2 ^3B2g -106.1121526596 3 ^3B2g -105.7748751677 1 ^1B3g -106.2808790541 2 ^1B3g -106.1001770205 3 ^1B3g -105.7609886829 1 ^3B3g -106.3412158871 2 ^3B3g -106.1121526596 3 ^3B3g -105.7748751677 1 ^1Au -106.0019522020 2 ^1Au -106.0016553840 3 ^1Au -105.5140244504 1 ^3Au -106.0342925982 2 ^3Au -106.0078249575 3 ^3Au -105.6631858135 Total SCF energy: -106.7278807944 Total RSTAR energy: -106.9500911471 Total CC3 energy: -106.9540644410 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8711462 | 23.70509 | 191194.498 | 95.79 | | ^1Ag | 2 | 0.9658562 | 26.28228 | 211980.924 | 94.95 | | ^1Ag | 3 | 1.0842981 | 29.50525 | 237975.927 | 94.92 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7685602 | 20.91359 | 168679.473 | 99.38 | | ^3Ag | 2 | 0.9473107 | 25.77764 | 207910.670 | 98.23 | | ^3Ag | 3 | 1.0056420 | 27.36491 | 220712.911 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6892952 | 18.75668 | 151282.819 | 95.69 | | ^1B3u | 2 | 0.8770369 | 23.86539 | 192487.356 | 95.68 | | ^1B3u | 3 | 1.2494130 | 33.99826 | 274214.450 | 94.48 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5886262 | 16.01733 | 129188.517 | 99.17 | | ^3B3u | 2 | 0.8504809 | 23.14276 | 186658.982 | 98.82 | | ^3B3u | 3 | 1.2351780 | 33.61090 | 271090.232 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6892952 | 18.75668 | 151282.819 | 95.69 | | ^1B2u | 2 | 0.8770369 | 23.86539 | 192487.356 | 95.68 | | ^1B2u | 3 | 1.2494130 | 33.99826 | 274214.450 | 94.48 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5886262 | 16.01733 | 129188.517 | 99.17 | | ^3B2u | 2 | 0.8504809 | 23.14276 | 186658.982 | 98.82 | | ^3B2u | 3 | 1.2351780 | 33.61090 | 271090.232 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1603025 | 31.57344 | 254656.951 | 96.17 | | ^1B1g | 2 | 1.1649074 | 31.69874 | 255667.617 | 95.99 | | ^1B1g | 3 | 1.2225444 | 33.26713 | 268317.489 | 0.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1405825 | 31.03683 | 250328.916 | 98.92 | | ^3B1g | 2 | 1.1665803 | 31.74426 | 256034.778 | 98.78 | | ^3B1g | 3 | 1.1946551 | 32.50822 | 262196.484 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8545323 | 23.25301 | 187548.161 | 95.38 | | ^1B1u | 2 | 0.9474961 | 25.78268 | 207951.360 | 95.81 | | ^1B1u | 3 | 0.9491129 | 25.82668 | 208306.207 | 94.60 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7779887 | 21.17015 | 170748.792 | 99.37 | | ^3B1u | 2 | 0.8802211 | 23.95204 | 193186.210 | 99.26 | | ^3B1u | 3 | 0.9164873 | 24.93889 | 201145.707 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6703824 | 18.24203 | 147131.933 | 95.70 | | ^1B2g | 2 | 0.8508212 | 23.15202 | 186733.676 | 96.04 | | ^1B2g | 3 | 1.1877147 | 32.31936 | 260673.241 | 94.21 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6098675 | 16.59534 | 133850.442 | 99.06 | | ^3B2g | 2 | 0.8388592 | 22.82652 | 184108.322 | 98.98 | | ^3B2g | 3 | 1.1744593 | 31.95866 | 257764.010 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6703824 | 18.24203 | 147131.933 | 95.70 | | ^1B3g | 2 | 0.8508212 | 23.15202 | 186733.676 | 96.04 | | ^1B3g | 3 | 1.1877147 | 32.31936 | 260673.241 | 94.21 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6098675 | 16.59534 | 133850.442 | 99.06 | | ^3B3g | 2 | 0.8388592 | 22.82652 | 184108.322 | 98.98 | | ^3B3g | 3 | 1.1744593 | 31.95866 | 257764.010 | 98.37 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9474966 | 25.78269 | 207951.461 | 95.81 | | ^1Au | 2 | 0.9482329 | 25.80273 | 208113.073 | 97.37 | | ^1Au | 3 | 1.3577116 | 36.94521 | 297983.243 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9164867 | 24.93887 | 201145.569 | 99.26 | | ^3Au | 2 | 0.9410495 | 25.60726 | 206536.496 | 98.70 | | ^3Au | 3 | 1.2172122 | 33.12203 | 267147.191 | 1.82 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.0829182035 2 ^1Ag -105.9882082759 3 ^1Ag -105.8697663265 1 ^3Ag -106.1855042054 2 ^3Ag -106.0067537148 3 ^3Ag -105.9484224134 1 ^1B3u -106.2647691926 2 ^1B3u -106.0770275089 3 ^1B3u -105.7046514636 1 ^3B3u -106.3654382426 2 ^3B3u -106.1035835329 3 ^3B3u -105.7188864500 1 ^1B2u -106.2647691926 2 ^1B2u -106.0770275089 3 ^1B2u -105.7046514636 1 ^3B2u -106.3654382426 2 ^3B2u -106.1035835329 3 ^3B2u -105.7188864500 1 ^1B1g -105.7937619849 2 ^1B1g -105.7891570536 3 ^1B1g -105.7315199967 1 ^3B1g -105.8134819677 2 ^3B1g -105.7874841442 3 ^3B1g -105.7594093457 1 ^1B1u -106.0995321377 2 ^1B1u -106.0065683210 3 ^1B1u -106.0049515170 1 ^3B1u -106.1760756932 2 ^3B1u -106.0738432953 3 ^3B1u -106.0375771547 1 ^1B2g -106.2836820199 2 ^1B2g -106.1032432001 3 ^1B2g -105.7663497529 1 ^3B2g -106.3441969470 2 ^3B2g -106.1152051933 3 ^3B2g -105.7796051825 1 ^1B3g -106.2836820199 2 ^1B3g -106.1032432001 3 ^1B3g -105.7663497529 1 ^3B3g -106.3441969470 2 ^3B3g -106.1152051933 3 ^3B3g -105.7796051825 1 ^1Au -106.0065678582 2 ^1Au -106.0058315000 3 ^1Au -105.5963528745 1 ^3Au -106.0375777841 2 ^3Au -106.0130149168 3 ^3Au -105.7368522679 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 845.021 158.344 Date and time (Linux) : Wed Oct 9 09:05:23 2019 Host name : nazare024.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 minutes 5 seconds Total wall time used in DALTON: 2 minutes 38 seconds Date and time (Linux) : Wed Oct 9 09:05:23 2019 Host name : nazare024.cluster