************************************************************************ *************** 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) : Sat Jan 18 07:40:29 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 3.000 ******************************************************************* *********** 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: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" 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: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.37681195 Isotope 1 1 : 0.00000000 0.00000000 2.62318805 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3768119464 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.6231880536 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.220946 0.000000 1.000000 0.000000 IC 2.220946 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 227551.20 MHz ( 7.590291 cm-1) @ Nuclear repulsion energy : 1.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (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 -------------------------------------- au Debye C m (/(10**-30) z 1.49275221 3.79419743 12.65608032 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.16 seconds Total CPU time used in HERMIT: 1.30 seconds Total wall time used in HERMIT: 0.33 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.483663 -0.580636 -0.169554 -0.070147 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:40:29 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/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 EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ 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 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 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 ) CPU time used in FORMSUP is 0.70 seconds WALL time used in FORMSUP is 0.18 seconds @ 1 -7.93907161106 7.43D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.963263 @ MULPOP Li 0.64; H -0.64; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98370159929 1.55D-01 -4.46D-02 2 0 0 0 Virial theorem: -V/T = 1.993313 @ MULPOP Li 0.41; H -0.41; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98707799217 2.38D-02 -3.38D-03 2 0 0 0 Virial theorem: -V/T = 1.998714 @ MULPOP Li 0.30; H -0.30; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98719882537 3.34D-03 -1.21D-04 2 0 0 0 Virial theorem: -V/T = 1.999164 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 5 -7.98720257046 6.07D-04 -3.75D-06 2 0 0 0 Virial theorem: -V/T = 1.999111 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 6 -7.98720273980 1.24D-04 -1.69D-07 2 0 0 0 Virial theorem: -V/T = 1.999098 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 7 -7.98720274854 3.36D-05 -8.73D-09 2 0 0 0 Virial theorem: -V/T = 1.999095 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 8 -7.98720274925 3.01D-06 -7.09D-10 2 0 0 0 Virial theorem: -V/T = 1.999094 @ MULPOP Li 0.27; H -0.27; ----------------------------------------------------------------------------- @ 9 -7.98720274925 2.72D-07 -4.02D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.987202749250 2.72D-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 : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.44452029 -0.30211573 -0.00455473 0.05234825 0.05745965 0.14247911 0.16724164 0.17648166 0.22237053 0.33342693 0.39354338 0.41407414 0.45606017 0.50663517 0.54922147 0.66495210 0.75581072 0.81354389 0.96574842 0.99225679 1.23803587 1.23939718 2 B1 0.02936399 0.09964457 0.17470508 0.28008060 0.45763325 0.48736640 0.49190464 0.65521826 0.96568948 1.00582478 1.24253036 1.29080860 1.34423046 1.45512037 1.50206743 1.97421307 2.35051294 3.16645531 4.31234456 4.92809054 3 B2 0.02936399 0.09964457 0.17470508 0.28008060 0.45763325 0.48736640 0.49190464 0.65521826 0.96568948 1.00582478 1.24253036 1.29080860 1.34423046 1.45512037 1.50206743 1.97421307 2.35051294 3.16645531 4.31234456 4.92809054 4 A2 0.16724164 0.45606017 0.50663517 0.99225679 1.23803587 1.23939718 1.35584499 1.97037131 2.59841996 6.34222201 8.54792854 E(LUMO) : -0.00455473 au (symmetry 1) - E(HOMO) : -0.30211573 au (symmetry 1) ------------------------------------------ gap : 0.29756100 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.048 0.262 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.987202749250 @ Nuclear repulsion: 1.000000000000 @ Electronic energy: -8.987202749250 @ Final gradient norm: 0.000000271639 Date and time (Linux) : Sat Jan 18 07:40:29 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0025 -0.0061 -0.0064 0.0573 0.0020 0.0413 -0.0000 2 Li :s 0.0097 0.1829 -0.0969 -0.0138 0.0679 0.0706 -0.0000 3 Li :s 0.0231 0.0577 -8.7884 35.8773 -6.0806 26.0925 -0.0000 4 Li :s -0.0066 0.3986 15.4430 -63.9758 10.1897 -45.0668 0.0000 5 Li :s 0.0004 0.0262 -2.2971 6.7082 -0.6725 3.2852 -0.0000 6 Li :pz -0.0216 0.0653 0.0329 0.0216 -0.0386 -0.0091 -0.0000 7 Li :pz 0.0324 0.1460 0.0522 0.0327 -0.1869 0.1787 -0.0000 8 Li :pz 0.0022 0.0652 0.0174 0.2209 -1.7197 -0.9211 0.0000 9 Li :pz -0.0006 0.0075 0.4936 0.1521 1.5997 0.5716 -0.0000 10 Li :dxx -0.0002 -0.0041 0.0287 -0.0527 0.0508 -0.2024 -0.4016 11 Li :dyy -0.0002 -0.0041 0.0287 -0.0527 0.0508 -0.2024 0.4016 12 Li :dzz -0.0026 0.0115 -0.0106 -0.1078 -0.1227 0.2830 -0.0000 13 Li :dxx -0.0053 -0.0136 -0.1352 0.2759 -0.2251 0.9355 1.8010 14 Li :dyy -0.0053 -0.0136 -0.1352 0.2759 -0.2251 0.9355 -1.8010 15 Li :dzz -0.0065 -0.0059 0.0061 0.5072 0.3277 -1.3088 0.0000 16 Li :dxx 0.0007 -0.0366 -1.6682 7.0368 -1.0378 4.7391 -0.9019 17 Li :dyy 0.0007 -0.0366 -1.6682 7.0368 -1.0378 4.7391 0.9019 18 Li :dzz 0.0002 -0.0220 -1.7648 6.8958 -1.4052 6.0493 -0.0000 19 Li :fxxz -0.0021 -0.0024 0.0005 0.0020 -0.0067 -0.0137 -0.0138 20 Li :fyyz -0.0021 -0.0024 0.0005 0.0020 -0.0067 -0.0137 0.0138 21 Li :fzzz -0.0035 0.0043 -0.0040 0.0019 -0.0347 -0.0168 -0.0000 22 Li :fxxz -0.0029 -0.0049 0.0103 0.0001 0.0765 0.0726 0.0430 23 Li :fyyz -0.0029 -0.0049 0.0103 0.0001 0.0765 0.0726 -0.0430 24 Li :fzzz -0.0032 -0.0019 0.0042 -0.0006 0.0381 0.0515 -0.0000 25 Li :g500 0.0003 0.0001 0.0068 -0.0060 0.0160 -0.0605 -0.1372 26 Li :g500 0.0006 0.0002 0.0136 -0.0121 0.0319 -0.1209 0.0000 27 Li :g500 0.0007 0.0005 0.0021 -0.0303 -0.0131 0.0485 -0.1370 28 Li :g500 0.0003 0.0001 0.0068 -0.0060 0.0160 -0.0605 0.1372 29 Li :g500 0.0007 0.0005 0.0021 -0.0303 -0.0131 0.0485 0.1370 30 Li :g500 0.0001 0.0020 -0.0065 -0.0242 -0.0398 0.1084 -0.0000 31 H :s 0.0072 0.7711 0.1217 -0.0076 -0.1408 0.1741 0.0000 32 H :s -0.0008 -0.0311 -0.0026 -0.0014 0.0071 -0.0544 -0.0000 33 H :s 0.0086 -0.1351 0.0156 0.0093 0.2051 0.2140 0.0000 34 H :s 0.0006 0.0329 0.1219 0.0323 0.6867 -0.5493 0.0000 35 H :pz 0.0012 0.0009 0.0032 -0.0015 0.0031 -0.0165 -0.0000 36 H :pz -0.0051 -0.0108 -0.0117 0.0075 -0.0073 0.0614 0.0000 37 H :pz -0.0043 0.0044 -0.0181 -0.0016 -0.1418 -0.0512 -0.0000 41 H :dxx -0.0002 0.0022 0.0009 -0.0007 0.0022 -0.0114 -0.0005 42 H :dyy -0.0002 0.0022 0.0009 -0.0007 0.0022 -0.0114 0.0005 Orbital 8 9 10 11 12 1 Li :s 0.0820 -0.0400 0.0410 0.0038 0.0178 2 Li :s 0.3322 -0.0372 0.0437 0.1800 0.2697 3 Li :s 61.7539 -1.6989 28.5101 -50.6914 -46.4948 4 Li :s -105.6684 7.8039 -43.5611 90.6888 79.8686 5 Li :s 6.9440 -0.7689 2.0758 -4.4942 -3.7948 6 Li :pz -0.0251 -0.0524 0.0906 -0.0121 0.0089 7 Li :pz -0.1934 0.5316 2.0295 0.5773 -0.1969 8 Li :pz 0.7023 4.6816 1.4488 1.2339 -1.1214 9 Li :pz -0.2731 -1.1955 0.1058 -0.1119 0.2500 10 Li :dxx -0.0059 -0.1468 -0.0698 0.1191 -0.4911 11 Li :dyy -0.0059 -0.1468 -0.0698 0.1191 -0.4911 12 Li :dzz -0.1723 0.4285 0.1957 -0.7442 0.4841 13 Li :dxx 0.0858 0.6411 0.3785 -0.6730 2.2165 14 Li :dyy 0.0858 0.6411 0.3785 -0.6730 2.2165 15 Li :dzz 1.0024 -1.3650 -1.0985 3.2750 -2.5225 16 Li :dxx 12.3873 -1.0948 5.2655 -10.9961 -10.4025 17 Li :dyy 12.3873 -1.0948 5.2655 -10.9961 -10.4025 18 Li :dzz 11.9630 0.9647 7.2932 -11.1249 -9.6061 19 Li :fxxz 0.0085 0.0161 -0.0376 -0.0129 -0.0174 20 Li :fyyz 0.0085 0.0161 -0.0376 -0.0129 -0.0174 21 Li :fzzz 0.0269 0.0709 -0.0845 -0.0495 -0.0251 22 Li :fxxz -0.0736 -0.1925 0.1785 0.0583 0.0816 23 Li :fyyz -0.0736 -0.1925 0.1785 0.0583 0.0816 24 Li :fzzz -0.0419 -0.0392 0.2589 0.0562 0.0835 25 Li :g500 0.0169 -0.0519 -0.0176 0.0370 -0.1769 26 Li :g500 0.0338 -0.1038 -0.0353 0.0740 -0.3537 27 Li :g500 -0.0335 0.0573 0.0705 -0.2213 -0.0029 28 Li :g500 0.0169 -0.0519 -0.0176 0.0370 -0.1769 29 Li :g500 -0.0335 0.0573 0.0705 -0.2213 -0.0029 30 Li :g500 -0.0434 0.1368 0.0849 -0.2704 0.1728 31 H :s -0.0359 -0.3969 -0.2960 0.1330 -0.1657 32 H :s 0.0124 -0.0559 -0.1382 -0.0201 0.0002 33 H :s -0.1830 0.0676 1.2766 0.7270 -0.1677 34 H :s -0.1711 -5.5614 -7.4141 -3.7849 1.5672 35 H :pz -0.0045 0.0744 0.1700 0.1692 -0.0729 36 H :pz 0.0119 -0.2791 -0.6494 -0.6367 0.2608 37 H :pz 0.0779 0.5490 0.2377 0.1913 -0.2172 41 H :dxx 0.0017 -0.0356 -0.0649 -0.0252 0.0106 42 H :dyy 0.0017 -0.0356 -0.0649 -0.0252 0.0106 43 H :dzz -0.0052 -0.0531 -0.0458 -0.0367 0.0295 44 H :fxxz -0.0012 0.0277 0.0643 0.0635 -0.0270 45 H :fyyz -0.0012 0.0277 0.0643 0.0635 -0.0270 46 H :fzzz -0.0017 0.0269 0.0647 0.0658 -0.0276 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0201 0.0705 -0.0262 -0.1021 -0.0268 0.0000 0.0228 2 Li :px 0.1767 -0.2836 -0.0568 -1.6719 -0.1573 -0.0000 0.1214 3 Li :px -0.4488 2.1128 -0.2612 2.8247 0.1589 -0.0000 0.0144 4 Li :px 1.2115 -1.3384 0.1015 -0.9797 -0.0447 0.0000 -0.0100 5 Li :dxz -0.0901 -0.0997 -0.8007 -0.0924 1.5892 -0.0000 -0.9802 6 Li :dxz 0.3960 0.4187 3.5922 0.5201 -7.3130 0.0000 4.6451 7 Li :dxz -0.1962 -0.3129 -1.7561 -0.0718 1.6092 -0.0000 -0.8735 8 Li :fxxx -0.0086 0.0294 0.0041 0.0755 0.0333 0.0814 0.0610 9 Li :fxyy -0.0086 0.0294 0.0041 0.0755 0.0333 -0.2441 0.0610 10 Li :fxzz -0.0105 0.0270 -0.0280 0.0896 -0.1038 0.0000 -0.2182 11 Li :fxxx 0.0218 -0.0655 -0.0138 -0.1903 -0.1154 -0.2626 -0.1972 12 Li :fxyy 0.0218 -0.0655 -0.0138 -0.1903 -0.1154 0.7879 -0.1972 13 Li :fxzz 0.0261 -0.0573 0.0828 -0.2317 0.4686 0.0000 0.7574 14 Li :g500 -0.0309 -0.0327 -0.2736 -0.0339 0.5540 0.0067 -0.3409 15 Li :g500 -0.0309 -0.0327 -0.2736 -0.0339 0.5540 -0.0201 -0.3409 16 Li :g500 -0.0309 -0.0325 -0.2723 -0.0353 0.5600 -0.0000 -0.3348 17 H :px -0.0013 0.0036 -0.0150 0.0096 -0.0579 -0.0000 -0.1413 18 H :px 0.0073 -0.0088 0.0485 -0.0419 0.2068 0.0000 0.5577 19 H :px 0.0016 0.0137 -0.0498 0.0170 -0.1881 0.0000 -0.3585 21 H :dxz -0.0020 0.0005 -0.0082 0.0085 0.0006 -0.0000 -0.0283 22 H :fxxx -0.0006 0.0012 -0.0049 0.0040 -0.0223 -0.0000 -0.0545 23 H :fxyy -0.0006 0.0012 -0.0049 0.0040 -0.0223 0.0001 -0.0545 24 H :fxzz -0.0006 0.0010 -0.0053 0.0030 -0.0177 -0.0000 -0.0508 Orbital 8 9 10 1 Li :px 0.3403 -0.0029 0.0514 2 Li :px -0.1872 -0.5740 0.4993 3 Li :px 2.3613 0.1786 0.0094 4 Li :px -0.6394 -0.0360 -0.0031 5 Li :dxz -0.1359 1.8109 2.5678 6 Li :dxz 0.2985 -7.6402 -9.1067 7 Li :dxz -0.0212 0.7777 1.2354 8 Li :fxxx 0.1724 -0.0002 0.0104 9 Li :fxyy 0.1724 -0.0002 0.0104 10 Li :fxzz 0.1867 -0.0344 -0.0925 11 Li :fxxx -0.4776 0.0772 -0.0909 12 Li :fxyy -0.4776 0.0772 -0.0909 13 Li :fxzz -0.5163 -0.5750 0.3108 14 Li :g500 -0.0357 0.5966 0.9055 15 Li :g500 -0.0357 0.5966 0.9055 16 Li :g500 -0.0368 0.6183 0.9054 17 H :px 0.0308 0.9554 -0.4684 18 H :px -0.1161 -3.5181 1.7359 19 H :px 0.0738 2.5935 -1.3423 21 H :dxz 0.0112 -0.0035 0.0242 22 H :fxxx 0.0117 0.3531 -0.1751 23 H :fxyy 0.0117 0.3531 -0.1751 24 H :fxzz 0.0104 0.3565 -0.1722 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0201 0.0705 -0.0262 -0.1021 -0.0268 0.0000 0.0228 2 Li :py 0.1767 -0.2836 -0.0568 -1.6719 -0.1573 -0.0000 0.1214 3 Li :py -0.4488 2.1128 -0.2612 2.8247 0.1589 -0.0000 0.0144 4 Li :py 1.2115 -1.3384 0.1015 -0.9797 -0.0447 0.0000 -0.0100 5 Li :dyz -0.0901 -0.0997 -0.8007 -0.0924 1.5892 -0.0000 -0.9802 6 Li :dyz 0.3960 0.4187 3.5922 0.5201 -7.3130 -0.0000 4.6451 7 Li :dyz -0.1962 -0.3129 -1.7561 -0.0718 1.6092 0.0000 -0.8735 8 Li :fxxy -0.0086 0.0294 0.0041 0.0755 0.0333 -0.2441 0.0610 9 Li :fyyy -0.0086 0.0294 0.0041 0.0755 0.0333 0.0814 0.0610 10 Li :fyzz -0.0105 0.0270 -0.0280 0.0896 -0.1038 0.0000 -0.2182 11 Li :fxxy 0.0218 -0.0655 -0.0138 -0.1903 -0.1154 0.7879 -0.1972 12 Li :fyyy 0.0218 -0.0655 -0.0138 -0.1903 -0.1154 -0.2626 -0.1972 13 Li :fyzz 0.0261 -0.0573 0.0828 -0.2317 0.4686 0.0000 0.7574 14 Li :g500 -0.0309 -0.0327 -0.2736 -0.0339 0.5540 -0.0201 -0.3409 15 Li :g500 -0.0309 -0.0327 -0.2736 -0.0339 0.5540 0.0067 -0.3409 16 Li :g500 -0.0309 -0.0325 -0.2723 -0.0353 0.5600 -0.0000 -0.3348 17 H :py -0.0013 0.0036 -0.0150 0.0096 -0.0579 -0.0000 -0.1413 18 H :py 0.0073 -0.0088 0.0485 -0.0419 0.2068 0.0000 0.5577 19 H :py 0.0016 0.0137 -0.0498 0.0170 -0.1881 0.0000 -0.3585 21 H :dyz -0.0020 0.0005 -0.0082 0.0085 0.0006 -0.0000 -0.0283 22 H :fxxy -0.0006 0.0012 -0.0049 0.0040 -0.0223 0.0001 -0.0545 23 H :fyyy -0.0006 0.0012 -0.0049 0.0040 -0.0223 -0.0000 -0.0545 24 H :fyzz -0.0006 0.0010 -0.0053 0.0030 -0.0177 -0.0000 -0.0508 Orbital 8 9 10 1 Li :py 0.3403 -0.0029 0.0514 2 Li :py -0.1872 -0.5740 0.4993 3 Li :py 2.3613 0.1786 0.0094 4 Li :py -0.6394 -0.0360 -0.0031 5 Li :dyz -0.1359 1.8109 2.5678 6 Li :dyz 0.2985 -7.6402 -9.1067 7 Li :dyz -0.0212 0.7777 1.2354 8 Li :fxxy 0.1724 -0.0002 0.0104 9 Li :fyyy 0.1724 -0.0002 0.0104 10 Li :fyzz 0.1867 -0.0344 -0.0925 11 Li :fxxy -0.4776 0.0772 -0.0909 12 Li :fyyy -0.4776 0.0772 -0.0909 13 Li :fyzz -0.5163 -0.5750 0.3108 14 Li :g500 -0.0357 0.5966 0.9055 15 Li :g500 -0.0357 0.5966 0.9055 16 Li :g500 -0.0368 0.6183 0.9054 17 H :py 0.0308 0.9554 -0.4684 18 H :py -0.1161 -3.5181 1.7359 19 H :py 0.0738 2.5935 -1.3423 21 H :dyz 0.0112 -0.0035 0.0242 22 H :fxxy 0.0117 0.3531 -0.1751 23 H :fyyy 0.0117 0.3531 -0.1751 24 H :fyzz 0.0104 0.3565 -0.1722 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8031 -1.6843 -0.8026 3.0940 -0.0902 0.0000 0.2379 2 Li :dxy 3.6021 7.7979 3.7837 -11.5118 0.3535 -0.0000 -0.8624 3 Li :dxy -1.8037 -1.6636 -0.7384 1.4451 -0.0406 0.0000 0.0910 4 Li :fxyz -0.0277 0.1556 -0.3665 -0.1457 -0.4099 0.0000 1.5324 5 Li :fxyz 0.0861 -0.5852 1.1426 0.0830 0.3156 -0.0000 -0.9799 6 Li :g500 -0.2744 -0.5879 -0.2786 1.0738 -0.1402 0.2887 0.0566 7 Li :g500 -0.2744 -0.5879 -0.2786 1.0738 -0.1402 -0.2887 0.0566 8 Li :g500 -0.2740 -0.5782 -0.3085 1.0800 0.6127 -0.0000 0.2498 10 H :dxy -0.0011 0.0047 -0.0031 -0.0027 -0.0516 -0.0000 0.0164 11 H :fxyz -0.0004 0.0011 -0.0042 0.0004 0.0164 -0.0000 0.0122 Orbital 8 9 10 1 Li :dxy -0.8253 -0.0841 0.1121 2 Li :dxy 9.9342 0.2621 -0.2524 3 Li :dxy -0.9598 -0.0134 0.0269 4 Li :fxyz 0.0025 -0.3613 0.2046 5 Li :fxyz -0.0075 -0.0056 -0.1120 6 Li :g500 -1.0968 0.0042 0.0126 7 Li :g500 -1.0968 0.0042 0.0126 8 Li :g500 -1.1015 -0.3472 0.0968 9 H :dxy -0.0014 -0.1543 -0.0542 10 H :dxy 0.0119 1.2650 -0.0766 11 H :fxyz -0.0031 0.0095 1.0132 Total CPU time used in SIRIUS : 1.10 seconds Total wall time used in SIRIUS : 0.28 seconds Date and time (Linux) : Sat Jan 18 07:40:29 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -8.0451465333478573 Iter. 1: Coupled cluster CC2 energy : -8.0451427265574118 Iter. 2: Coupled cluster CC2 energy : -8.0452687752554635 Iter. 3: Coupled cluster CC2 energy : -8.0452744181995062 Iter. 4: Coupled cluster CC2 energy : -8.0452706186046967 Iter. 5: Coupled cluster CC2 energy : -8.0452716063570939 Iter. 6: Coupled cluster CC2 energy : -8.0452717295743685 Iter. 7: Coupled cluster CC2 energy : -8.0452716707133867 Iter. 8: Coupled cluster CC2 energy : -8.0452716747416648 CC2 energy converged to within 0.10D-07 is -8.045271674742 Final 2-norm of the CC vector function: 5.82695062D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9872027493 Total MP2 energy: -8.0451465333 Total CC2 energy: -8.0452716747 +--------------------------------------------+ ! 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: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1426506165 3.8817207328 2 0.2286817057 6.2227457550 3 0.2446494890 6.6572512417 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.902621058260824 @@ 1 2 -7.816589969062348 @@ 1 3 -7.800622185749951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7050 % Double Excitation Contribution : 4.2950 % ||T1||/||T2|| : 4.7205 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 | 45 | | 0.858511 | | 1 1 | 2 2 | 46 | | 0.321414 | | 1 1 | 3 2 | 47 | | -0.288548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.081113 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.103606 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059747 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.063384 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.047575 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.042917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6273 % Double Excitation Contribution : 4.3727 % ||T1||/||T2|| : 4.6765 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 | 45 | | -0.219949 | | 1 1 | 2 2 | 46 | | 0.837252 | | 1 1 | 3 2 | 47 | | 0.379314 | | 1 1 | 6 2 | 50 | | -0.212201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.076342 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.048584 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.089767 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.057518 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.076276 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.057644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195578 Printed all double excitations greater than 0.041822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1740 % Double Excitation Contribution : 3.8260 % ||T1||/||T2|| : 5.0137 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 | 45 | | 0.411149 | | 1 1 | 2 2 | 46 | | -0.243659 | | 1 1 | 3 2 | 47 | | 0.826654 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049308 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.081340 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.062108 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.074940 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.052437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196137 Printed all double excitations greater than 0.039120 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1240731636 3.3762025246 2 0.2132224480 5.8020779556 3 0.2373824834 6.4595059612 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.921198511150955 @@ 1 2 -7.832049226710589 @@ 1 3 -7.807889191314863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4698 % Double Excitation Contribution (+/-): 0.0061 % / 0.5241 % ||T1||/||T2|| : 13.6969 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 | 45 | | 0.815761 | | 1 1 | 2 2 | 46 | | 0.251742 | | 1 1 | 3 2 | 47 | | -0.405439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.021333 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025778 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.026060 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.022911 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019967 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.014726 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.019615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2701 % Double Excitation Contribution (+/-): 0.0022 % / 0.7276 % ||T1||/||T2|| : 11.6625 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 | 46 | | 0.682877 | | 1 1 | 3 2 | 47 | | 0.566686 | | 1 1 | 4 2 | 48 | | -0.221674 | | 1 1 | 7 2 | 51 | | 0.273935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.026927 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.029098 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027475 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.024293 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.027217 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.023318 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.017596 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.018261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.017086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8773 % Double Excitation Contribution (+/-): 0.0033 % / 1.1194 % ||T1||/||T2|| : 9.3846 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 | 45 | | 0.546569 | | 1 1 | 2 2 | 46 | | -0.546071 | | 1 1 | 3 2 | 47 | | 0.487089 | | 1 1 | 4 2 | 48 | | -0.203731 | | 1 1 | 6 2 | 50 | | 0.283443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023310 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.056608 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.031286 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.030332 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021591 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.027205 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.022480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021191 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1787399473 4.8637613795 2 0.2563368628 6.9752808599 3 0.3033217219 8.2538039142 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.866531727448745 @@ 2 2 -7.788934811974549 @@ 2 3 -7.741949952830395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2361 % Double Excitation Contribution : 4.7639 % ||T1||/||T2|| : 4.4712 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 | 25 | | 0.777812 | | 2 1 | 2 2 | 26 | | 0.536409 | | 2 1 | 3 2 | 27 | | -0.196975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.077892 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.078055 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065204 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062313 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.050310 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.055004 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.050072 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.046851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4311 % Double Excitation Contribution : 4.5689 % ||T1||/||T2|| : 4.5702 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 | 25 | | -0.577264 | | 2 1 | 2 2 | 26 | | 0.743939 | | 2 1 | 4 2 | 28 | | -0.242935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.058699 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.064193 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.045393 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.057483 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.043485 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067853 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071601 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.057112 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.057793 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.047015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.042750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8852 % Double Excitation Contribution : 4.1148 % ||T1||/||T2|| : 4.8272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.949050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.067220 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.080568 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.065453 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.086978 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.062674 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.047648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040570 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1628186116 4.4305197977 2 0.2508565749 6.8261546399 3 0.2891846899 7.8691157047 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.882453063106097 @@ 2 2 -7.794415099889910 @@ 2 3 -7.756086984834021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3949 % Double Excitation Contribution (+/-): 0.0047 % / 0.6004 % ||T1||/||T2|| : 12.8169 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 | 25 | | 0.703277 | | 2 1 | 2 2 | 26 | | 0.580715 | | 2 1 | 3 2 | 27 | | -0.327349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.024888 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027687 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.021364 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.025080 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.020067 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.015753 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.017089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9428 % Double Excitation Contribution (+/-): 0.0033 % / 1.0539 % ||T1||/||T2|| : 9.6740 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 | 25 | | 0.693998 | | 2 1 | 2 2 | 26 | | -0.618171 | | 2 1 | 3 2 | 27 | | 0.231398 | | 2 1 | 4 2 | 28 | | 0.237481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035070 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039185 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029140 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034428 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027479 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026092 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026701 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.020916 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.022612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1641 % Double Excitation Contribution (+/-): 0.0032 % / 0.8327 % ||T1||/||T2|| : 10.8917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.405647 | | 2 1 | 3 2 | 27 | | 0.878097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.018508 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.021862 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018654 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.021021 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.034382 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.034301 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.025946 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.026655 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018286 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1787399473 4.8637613795 2 0.2563368628 6.9752808599 3 0.3033217219 8.2538039142 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.866531727448746 @@ 3 2 -7.788934811974551 @@ 3 3 -7.741949952830407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2361 % Double Excitation Contribution : 4.7639 % ||T1||/||T2|| : 4.4712 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 | 25 | | 0.777812 | | 3 1 | 2 2 | 26 | | 0.536409 | | 3 1 | 3 2 | 27 | | -0.196975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.077892 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.078055 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065204 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062313 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.050310 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.055004 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.050072 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.046851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4311 % Double Excitation Contribution : 4.5689 % ||T1||/||T2|| : 4.5702 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 | 25 | | -0.577264 | | 3 1 | 2 2 | 26 | | 0.743939 | | 3 1 | 4 2 | 28 | | -0.242935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.058699 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.064193 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.045393 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.057483 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.043485 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.067853 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071601 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.057112 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.057793 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.047015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.042750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8852 % Double Excitation Contribution : 4.1148 % ||T1||/||T2|| : 4.8272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.949050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.067220 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.080568 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.065453 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.086978 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.062674 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.047648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040570 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1628186116 4.4305197977 2 0.2508565749 6.8261546399 3 0.2891846899 7.8691157047 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.882453063106099 @@ 3 2 -7.794415099889912 @@ 3 3 -7.756086984834029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3949 % Double Excitation Contribution (+/-): 0.0047 % / 0.6004 % ||T1||/||T2|| : 12.8169 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 | 25 | | 0.703277 | | 3 1 | 2 2 | 26 | | 0.580715 | | 3 1 | 3 2 | 27 | | -0.327349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.024888 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027687 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.021364 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.025080 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.020067 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.015753 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.017089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9428 % Double Excitation Contribution (+/-): 0.0033 % / 1.0539 % ||T1||/||T2|| : 9.6740 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 | 25 | | 0.693998 | | 3 1 | 2 2 | 26 | | -0.618171 | | 3 1 | 3 2 | 27 | | 0.231398 | | 3 1 | 4 2 | 28 | | 0.237481 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035070 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.039185 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029140 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034428 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027479 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026092 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026701 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.020916 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.022612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1641 % Double Excitation Contribution (+/-): 0.0032 % / 0.8327 % ||T1||/||T2|| : 10.8917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.405647 | | 3 1 | 3 2 | 27 | | 0.878097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.018508 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.021862 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018654 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.021021 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.034382 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.034301 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.025946 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.026655 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018286 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3010748338 8.1926629773 2 0.5627657252 15.3136343690 3 0.5838242722 15.8866665825 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.744196840985113 @@ 4 2 -7.482505949529173 @@ 4 3 -7.461447402519491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4381 % Double Excitation Contribution : 4.5619 % ||T1||/||T2|| : 4.5739 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 | 12 | | 0.967569 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.088252 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.091451 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.078972 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.076083 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.062589 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043903 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.043899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7841 % Double Excitation Contribution : 5.2159 % ||T1||/||T2|| : 4.2629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.806408 | | 4 1 | 3 2 | 14 | | 0.524774 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.048675 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.070464 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.071496 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.060734 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.056827 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.045703 | | 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.046127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194714 Printed all double excitations greater than 0.045677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3091 % Double Excitation Contribution : 4.6909 % ||T1||/||T2|| : 4.5075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.538370 | | 4 1 | 3 2 | 14 | | -0.810439 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.049824 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.053824 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.052476 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.053554 | | 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.058315 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.052731 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.058220 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.045162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.043317 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3020656545 8.2196245804 2 0.5635745352 15.3356432092 3 0.5823988207 15.8478780728 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.743206020271727 @@ 4 2 -7.481697139508991 @@ 4 3 -7.462872854067271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0929 % Double Excitation Contribution (+/-): 0.0028 % / 0.9043 % ||T1||/||T2|| : 10.4521 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 | 12 | | 0.985012 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.039408 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.042377 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.033499 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.037572 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.029988 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022985 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.022925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1613 % Double Excitation Contribution (+/-): 0.0036 % / 0.8351 % ||T1||/||T2|| : 10.8736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.748346 | | 4 1 | 3 2 | 14 | | 0.638578 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029551 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.030470 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025859 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025249 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.020153 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.018437 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.020092 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.018491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1554 % Double Excitation Contribution (+/-): 0.0035 % / 0.8412 % ||T1||/||T2|| : 10.8348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.645720 | | 4 1 | 3 2 | 14 | | 0.753842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.027896 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.028752 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.023640 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.023909 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018962 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.025203 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.026397 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.020946 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.022388 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.019396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018381 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0452716747416648 Iter. 1: Coupled cluster CCSD energy : -8.0537230475703083 Iter. 2: Coupled cluster CCSD energy : -8.0570348433381653 Iter. 3: Coupled cluster CCSD energy : -8.0570576680615158 Iter. 4: Coupled cluster CCSD energy : -8.0570239092450482 Iter. 5: Coupled cluster CCSD energy : -8.0570575471681458 Iter. 6: Coupled cluster CCSD energy : -8.0570685290019846 Iter. 7: Coupled cluster CCSD energy : -8.0570663643919627 Iter. 8: Coupled cluster CCSD energy : -8.0570669216658235 Iter. 9: Coupled cluster CCSD energy : -8.0570669713300926 Iter. 10: Coupled cluster CCSD energy : -8.0570669628345737 CCSD energy converged to within 0.10D-07 is -8.057066962835 Final 2-norm of the CC vector function: 3.30328641D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9872027493 Total RSTAR energy: -8.0452716747 Total CCSD energy: -8.0570669628 +--------------------------------------------+ ! 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: 6609 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 0.1337458666 3.6394101614 2 0.2219266967 6.0389326097 3 0.2387680351 6.4972087397 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.923321096276095 @@ 1 2 -7.835140266160083 @@ 1 3 -7.818298927751391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6460 % Double Excitation Contribution : 9.3540 % ||T1||/||T2|| : 3.1130 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 | 45 | | 0.829245 | | 1 1 | 2 2 | 46 | | 0.314542 | | 1 1 | 3 2 | 47 | | -0.291722 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.093215 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.134932 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.092263 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100246 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.072425 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.078659 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.190416 Printed all double excitations greater than 0.061169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3382 % Double Excitation Contribution : 8.6618 % ||T1||/||T2|| : 3.2473 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 | 46 | | 0.805633 | | 1 1 | 3 2 | 47 | | 0.403890 | | 1 1 | 6 2 | 50 | | -0.208234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.088285 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.066236 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.101709 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.079095 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.102807 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.083229 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065331 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.069897 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.191142 Printed all double excitations greater than 0.058862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3285 % Double Excitation Contribution : 7.6715 % ||T1||/||T2|| : 3.4692 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 | 45 | | 0.432605 | | 1 1 | 2 2 | 46 | | -0.266873 | | 1 1 | 3 2 | 47 | | 0.781948 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.096402 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.084732 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.108688 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.075376 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.069322 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.065824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.192175 Printed all double excitations greater than 0.055395 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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 0.1202402073 3.2719024785 2 0.2090628343 5.6888891082 3 0.2326349741 6.3303196607 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.936826755529065 @@ 1 2 -7.848004128532372 @@ 1 3 -7.824431988743841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6922 % Double Excitation Contribution (+/-): 0.0086 % / 1.2992 % ||T1||/||T2|| : 8.6870 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 | 45 | | 0.820025 | | 1 1 | 2 2 | 46 | | 0.268721 | | 1 1 | 3 2 | 47 | | -0.390921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.028569 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035723 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040749 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.035341 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032093 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026405 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3252 % Double Excitation Contribution (+/-): 0.0025 % / 1.6723 % ||T1||/||T2|| : 7.6621 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 | 46 | | 0.694985 | | 1 1 | 3 2 | 47 | | 0.563745 | | 1 1 | 4 2 | 48 | | -0.217083 | | 1 1 | 7 2 | 51 | | 0.263824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.037125 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034404 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042309 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034996 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.043291 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.035860 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.026783 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.029370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8889 % Double Excitation Contribution (+/-): 0.0041 % / 2.1070 % ||T1||/||T2|| : 6.8095 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 | 45 | | 0.539756 | | 1 1 | 2 2 | 46 | | -0.511303 | | 1 1 | 3 2 | 47 | | 0.524198 | | 1 1 | 4 2 | 48 | | -0.198887 | | 1 1 | 6 2 | 50 | | 0.278857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.064050 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.038630 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.041994 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.030227 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.030234 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.030342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197878 Printed all double excitations greater than 0.029059 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1701564177 4.6301916576 2 0.2499920865 6.8026307144 3 0.2951997821 8.0327946902 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.886910545144039 @@ 2 2 -7.807074876362745 @@ 2 3 -7.761867180704373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4314 % Double Excitation Contribution : 9.5686 % ||T1||/||T2|| : 3.0742 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 | 25 | | 0.745098 | | 2 1 | 2 2 | 26 | | 0.534030 | | 2 1 | 3 2 | 27 | | -0.203686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088050 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.095993 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082190 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091853 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071853 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066488 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069896 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068004 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070545 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064783 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.061942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190191 Printed all double excitations greater than 0.061866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3053 % Double Excitation Contribution : 8.6947 % ||T1||/||T2|| : 3.2406 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 | 25 | | -0.584960 | | 2 1 | 2 2 | 26 | | 0.709335 | | 2 1 | 4 2 | 28 | | -0.242436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063062 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073923 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078066 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064396 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.081145 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088161 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.076797 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083336 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065539 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066326 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.191108 Printed all double excitations greater than 0.058974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2136 % Double Excitation Contribution : 8.7864 % ||T1||/||T2|| : 3.2220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.920908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.095533 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.115231 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095365 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126364 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095598 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070827 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.070165 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059284 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1565454332 4.2598179286 2 0.2454312524 6.6785241050 3 0.2825820503 7.6894487425 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.900521529652434 @@ 2 2 -7.811635710479507 @@ 2 3 -7.774484912500940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2433 % Double Excitation Contribution (+/-): 0.0068 % / 1.7499 % ||T1||/||T2|| : 7.4782 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 | 25 | | 0.700988 | | 2 1 | 2 2 | 26 | | 0.581963 | | 2 1 | 3 2 | 27 | | -0.315430 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036084 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040476 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033489 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039830 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031569 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028485 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030482 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028042 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030888 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198235 Printed all double excitations greater than 0.026508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8715 % Double Excitation Contribution (+/-): 0.0044 % / 2.1241 % ||T1||/||T2|| : 6.7810 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 | 25 | | 0.687065 | | 2 1 | 2 2 | 26 | | -0.623340 | | 2 1 | 3 2 | 27 | | 0.209047 | | 2 1 | 4 2 | 28 | | 0.245355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038664 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044582 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035967 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046192 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038080 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030927 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033591 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.036722 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030423 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9953 % Double Excitation Contribution (+/-): 0.0038 % / 2.0009 % ||T1||/||T2|| : 6.9916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.370646 | | 2 1 | 3 2 | 27 | | 0.886486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.048774 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050999 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040055 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046162 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040446 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033570 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028317 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1701564177 4.6301916576 2 0.2499920865 6.8026307144 3 0.2951997821 8.0327946902 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.886910545144039 @@ 3 2 -7.807074876362745 @@ 3 3 -7.761867180704366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4314 % Double Excitation Contribution : 9.5686 % ||T1||/||T2|| : 3.0742 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 | 25 | | 0.745098 | | 3 1 | 2 2 | 26 | | 0.534030 | | 3 1 | 3 2 | 27 | | -0.203686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088050 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.095993 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082190 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091853 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071853 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066488 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.069896 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068004 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070545 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.064783 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.061942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190191 Printed all double excitations greater than 0.061866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3053 % Double Excitation Contribution : 8.6947 % ||T1||/||T2|| : 3.2406 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 | 25 | | -0.584960 | | 3 1 | 2 2 | 26 | | 0.709335 | | 3 1 | 4 2 | 28 | | -0.242436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063062 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073923 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078066 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064396 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.081145 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088161 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.076797 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083336 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065539 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066326 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.191108 Printed all double excitations greater than 0.058974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2136 % Double Excitation Contribution : 8.7864 % ||T1||/||T2|| : 3.2220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.920908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.095533 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.115231 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095365 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126364 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095598 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.070827 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.070165 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059284 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1565454332 4.2598179286 2 0.2454312524 6.6785241050 3 0.2825820503 7.6894487425 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.900521529652434 @@ 3 2 -7.811635710479510 @@ 3 3 -7.774484912500935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2433 % Double Excitation Contribution (+/-): 0.0068 % / 1.7499 % ||T1||/||T2|| : 7.4782 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 | 25 | | 0.700988 | | 3 1 | 2 2 | 26 | | 0.581963 | | 3 1 | 3 2 | 27 | | -0.315430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036084 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040476 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033489 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039830 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031569 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028485 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030482 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028042 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030888 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198235 Printed all double excitations greater than 0.026508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8715 % Double Excitation Contribution (+/-): 0.0044 % / 2.1241 % ||T1||/||T2|| : 6.7810 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 | 25 | | 0.687065 | | 3 1 | 2 2 | 26 | | -0.623340 | | 3 1 | 3 2 | 27 | | 0.209047 | | 3 1 | 4 2 | 28 | | 0.245355 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038664 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044582 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035967 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046192 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038080 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030927 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.033591 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.036722 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030423 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9953 % Double Excitation Contribution (+/-): 0.0038 % / 2.0009 % ||T1||/||T2|| : 6.9916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.370646 | | 3 1 | 3 2 | 27 | | 0.886486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.048774 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050999 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040055 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046162 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040446 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033570 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028317 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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 0.2940328600 8.0010411229 2 0.5428779482 14.7724604284 3 0.5673538125 15.4384825754 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.763034102868626 @@ 4 2 -7.514189014605710 @@ 4 3 -7.489713150317383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1313 % Double Excitation Contribution : 8.8687 % ||T1||/||T2|| : 3.2056 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 | 12 | | 0.944937 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.105968 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.117816 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.099380 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.115614 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.091609 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.080268 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.068646 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.190925 Printed all double excitations greater than 0.059561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.7026 % Double Excitation Contribution : 40.2974 % ||T1||/||T2|| : 1.2172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.443284 | | 4 1 | 3 2 | 14 | | 0.616510 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.150681 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.172198 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.152791 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.172198 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.185560 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.177514 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.152791 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.177514 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.140385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9069 Printed all single excitations greater than 0.154535 Printed all double excitations greater than 0.126960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1050 % Double Excitation Contribution : 23.8950 % ||T1||/||T2|| : 1.7846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.831613 | | 4 1 | 3 2 | 14 | | -0.255044 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.127522 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.123933 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.122916 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.123933 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.109526 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.122916 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.109526 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.108531 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.103669 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.110334 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.100957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.174476 Printed all double excitations greater than 0.097765 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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 0.2938481927 7.9960160702 2 0.5547096316 15.0944169102 3 0.5738385225 15.6149405090 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.763218770164174 @@ 4 2 -7.502357331244998 @@ 4 3 -7.483228440377930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7807 % Double Excitation Contribution (+/-): 0.0034 % / 2.2160 % ||T1||/||T2|| : 6.6377 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 | 12 | | 0.978131 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.054023 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060228 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050183 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059323 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.046981 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041647 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.035185 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197768 Printed all double excitations greater than 0.029795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7734 % Double Excitation Contribution (+/-): 0.0047 % / 2.2219 % ||T1||/||T2|| : 6.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.765072 | | 4 1 | 3 2 | 14 | | 0.606332 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.042589 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.046251 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040194 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043456 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033406 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.034331 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035971 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.032379 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.034592 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.032108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8036 % Double Excitation Contribution (+/-): 0.0042 % / 2.1922 % ||T1||/||T2|| : 6.6730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.611560 | | 4 1 | 3 2 | 14 | | 0.772909 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.034542 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.038056 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032750 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.036508 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.040428 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.044720 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.036487 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043162 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.034165 | | 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030160 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029641 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0570669628345737 Iter. 1: Coupled cluster CC3 energy : -8.0571690609035720 Iter. 2: Coupled cluster CC3 energy : -8.0571867385317280 Iter. 3: Coupled cluster CC3 energy : -8.0571947655903173 Iter. 4: Coupled cluster CC3 energy : -8.0571966973145255 Iter. 5: Coupled cluster CC3 energy : -8.0571966466186087 Iter. 6: Coupled cluster CC3 energy : -8.0571965276814872 Iter. 7: Coupled cluster CC3 energy : -8.0571965487646313 Iter. 8: Coupled cluster CC3 energy : -8.0571965680342288 Iter. 9: Coupled cluster CC3 energy : -8.0571965709130478 CC3 energy converged to within 0.10D-07 is -8.057196570913 Final 2-norm of the CC vector function: 2.25831333D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9872027493 Total RSTAR energy: -8.0570669628 Total CC3 energy: -8.0571965709 +--------------------------------------------+ ! 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: 6609 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= 0.238768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1334640919 3.6317426820 2 0.2219143573 6.0385968378 3 0.2387091988 6.4956077218 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.923732479047504 @@ 1 2 -7.835282213629133 @@ 1 3 -7.818487372157030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4460 % Double Excitation Contribution : 9.5540 % ||T1||/||T2|| : 3.0768 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 | 45 | | 0.827755 | | 1 1 | 2 2 | 46 | | 0.314692 | | 1 1 | 3 2 | 47 | | -0.291978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.094381 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.136579 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.092969 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101117 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.072389 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079627 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.190206 Printed all double excitations greater than 0.061819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2522 % Double Excitation Contribution : 8.7478 % ||T1||/||T2|| : 3.2298 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 | 45 | | -0.191374 | | 1 1 | 2 2 | 46 | | 0.805279 | | 1 1 | 3 2 | 47 | | 0.403165 | | 1 1 | 6 2 | 50 | | -0.208408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.089206 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.066652 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.102380 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.079531 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.103311 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.083344 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065918 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.070092 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191052 Printed all double excitations greater than 0.059153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2266 % Double Excitation Contribution : 7.7734 % ||T1||/||T2|| : 3.4445 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 | 45 | | 0.433604 | | 1 1 | 2 2 | 46 | | -0.265066 | | 1 1 | 3 2 | 47 | | 0.781350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.097276 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.085299 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.109502 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.075427 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.070079 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.066039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.192069 Printed all double excitations greater than 0.055761 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= 0.238709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133464 3.631743 2 0.221914 6.038597 3 0.238709 6.495608 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 -7.818487371061645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4460 % Double Excitation Contribution : 9.5540 % ||T1||/||T2|| : 3.0768 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 | 45 | | 0.827755 | | 1 1 | 2 2 | 46 | | 0.314692 | | 1 1 | 3 2 | 47 | | -0.291978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.094381 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.136579 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.092969 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101117 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.072389 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079627 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.190206 Printed all double excitations greater than 0.061819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2522 % Double Excitation Contribution : 8.7478 % ||T1||/||T2|| : 3.2298 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 | 45 | | -0.191374 | | 1 1 | 2 2 | 46 | | 0.805279 | | 1 1 | 3 2 | 47 | | 0.403165 | | 1 1 | 6 2 | 50 | | -0.208408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.089206 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.066652 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.102380 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.079531 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.103311 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.083344 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065918 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.070092 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191052 Printed all double excitations greater than 0.059153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2266 % Double Excitation Contribution : 7.7734 % ||T1||/||T2|| : 3.4445 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 | 45 | | 0.433604 | | 1 1 | 2 2 | 46 | | -0.265066 | | 1 1 | 3 2 | 47 | | 0.781350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.097276 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.085299 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.109502 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.075427 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.070079 | | 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.066039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.192069 Printed all double excitations greater than 0.055761 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= 0.221914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133465 3.631771 2 0.221915 6.038605 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.835281926431097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4460 % Double Excitation Contribution : 9.5540 % ||T1||/||T2|| : 3.0768 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 | 45 | | 0.827756 | | 1 1 | 2 2 | 46 | | 0.314690 | | 1 1 | 3 2 | 47 | | -0.291979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.094381 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.136580 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.092969 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101117 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.072389 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079627 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.190206 Printed all double excitations greater than 0.061819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2522 % Double Excitation Contribution : 8.7478 % ||T1||/||T2|| : 3.2298 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 | 45 | | -0.191373 | | 1 1 | 2 2 | 46 | | 0.805279 | | 1 1 | 3 2 | 47 | | 0.403165 | | 1 1 | 6 2 | 50 | | -0.208408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.089206 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.066651 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.102380 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.079531 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.103311 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.083344 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.065918 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.070092 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191052 Printed all double excitations greater than 0.059153 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133470 3.631916 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.923726127052349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4460 % Double Excitation Contribution : 9.5540 % ||T1||/||T2|| : 3.0768 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 | 45 | | 0.827756 | | 1 1 | 2 2 | 46 | | 0.314690 | | 1 1 | 3 2 | 47 | | -0.291979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.094381 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.136580 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.092969 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101117 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.072389 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079627 | | 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.074714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.190206 Printed all double excitations greater than 0.061819 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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= 0.232635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1202162534 3.2712506598 2 0.2090888693 5.6895975573 3 0.2326271701 6.3301073025 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.936980317504942 @@ 1 2 -7.848107701586352 @@ 1 3 -7.824569400840531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6696 % Double Excitation Contribution (+/-): 0.0090 % / 1.3214 % ||T1||/||T2|| : 8.6119 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 | 45 | | 0.819865 | | 1 1 | 2 2 | 46 | | 0.269162 | | 1 1 | 3 2 | 47 | | -0.390765 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.028821 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036091 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040994 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.035556 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032378 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026518 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3021 % Double Excitation Contribution (+/-): 0.0027 % / 1.6953 % ||T1||/||T2|| : 7.6089 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 | 46 | | 0.695257 | | 1 1 | 3 2 | 47 | | 0.563378 | | 1 1 | 4 2 | 48 | | -0.217216 | | 1 1 | 7 2 | 51 | | 0.263633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.037585 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034637 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042867 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035273 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.043636 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.035978 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.027059 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.029491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8608 % Double Excitation Contribution (+/-): 0.0043 % / 2.1349 % ||T1||/||T2|| : 6.7635 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 | 45 | | 0.540001 | | 1 1 | 2 2 | 46 | | -0.510572 | | 1 1 | 3 2 | 47 | | 0.524552 | | 1 1 | 4 2 | 48 | | -0.198457 | | 1 1 | 6 2 | 50 | | 0.278830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.064666 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.038818 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.042269 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.030212 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.030400 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.030496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029252 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= 0.232627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120216 3.271251 2 0.209089 5.689598 3 0.232627 6.330107 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.824569401009673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6696 % Double Excitation Contribution (+/-): 0.0090 % / 1.3214 % ||T1||/||T2|| : 8.6119 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 | 45 | | 0.819865 | | 1 1 | 2 2 | 46 | | 0.269162 | | 1 1 | 3 2 | 47 | | -0.390765 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.028821 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036091 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040994 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.035556 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032378 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026518 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3021 % Double Excitation Contribution (+/-): 0.0027 % / 1.6953 % ||T1||/||T2|| : 7.6089 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 | 46 | | 0.695257 | | 1 1 | 3 2 | 47 | | 0.563378 | | 1 1 | 4 2 | 48 | | -0.217216 | | 1 1 | 7 2 | 51 | | 0.263633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.037585 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034637 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042867 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035273 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.043636 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.035978 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.027059 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.029491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8608 % Double Excitation Contribution (+/-): 0.0043 % / 2.1349 % ||T1||/||T2|| : 6.7635 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 | 45 | | 0.540001 | | 1 1 | 2 2 | 46 | | -0.510572 | | 1 1 | 3 2 | 47 | | 0.524552 | | 1 1 | 4 2 | 48 | | -0.198457 | | 1 1 | 6 2 | 50 | | 0.278830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.064666 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.038818 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.042269 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.030212 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.030400 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.030496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029252 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= 0.209089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120216 3.271238 2 0.209088 5.689586 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.848108120980467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6696 % Double Excitation Contribution (+/-): 0.0090 % / 1.3214 % ||T1||/||T2|| : 8.6118 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 | 45 | | 0.819865 | | 1 1 | 2 2 | 46 | | 0.269163 | | 1 1 | 3 2 | 47 | | -0.390765 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.028821 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036091 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040994 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.035556 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032378 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026518 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3021 % Double Excitation Contribution (+/-): 0.0027 % / 1.6953 % ||T1||/||T2|| : 7.6089 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 | 46 | | 0.695257 | | 1 1 | 3 2 | 47 | | 0.563378 | | 1 1 | 4 2 | 48 | | -0.217216 | | 1 1 | 7 2 | 51 | | 0.263633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.037585 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034637 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.042867 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035273 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.043636 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.035978 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.027059 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.029491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026061 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120214 3.271192 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.936982489357333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6696 % Double Excitation Contribution (+/-): 0.0090 % / 1.3214 % ||T1||/||T2|| : 8.6118 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 | 45 | | 0.819865 | | 1 1 | 2 2 | 46 | | 0.269163 | | 1 1 | 3 2 | 47 | | -0.390765 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.028821 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036091 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040994 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.035556 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.032378 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026518 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023069 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.295200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1700213500 4.6265162796 2 0.2499263061 6.8008407394 3 0.2951893492 8.0325107965 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.887175220880088 @@ 2 2 -7.807270264815341 @@ 2 3 -7.762007221686051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2889 % Double Excitation Contribution : 9.7111 % ||T1||/||T2|| : 3.0492 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 | 25 | | 0.743808 | | 2 1 | 2 2 | 26 | | 0.534344 | | 2 1 | 3 2 | 27 | | -0.203564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096735 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092262 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071836 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068981 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071395 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065359 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.190041 Printed all double excitations greater than 0.062325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1883 % Double Excitation Contribution : 8.8117 % ||T1||/||T2|| : 3.2169 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 | 25 | | -0.585707 | | 2 1 | 2 2 | 26 | | 0.707857 | | 2 1 | 4 2 | 28 | | -0.242682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063690 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074515 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078506 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064575 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.082082 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088912 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.077236 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083718 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065500 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066905 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190985 Printed all double excitations greater than 0.059369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1200 % Double Excitation Contribution : 8.8800 % ||T1||/||T2|| : 3.2033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.920473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.096516 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.116108 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095804 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126956 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095710 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071390 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.070391 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190914 Printed all double excitations greater than 0.059599 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= 0.295189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170021 4.626516 2 0.249926 6.800841 3 0.295189 8.032511 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 -7.762007221480745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2889 % Double Excitation Contribution : 9.7111 % ||T1||/||T2|| : 3.0492 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 | 25 | | 0.743808 | | 2 1 | 2 2 | 26 | | 0.534344 | | 2 1 | 3 2 | 27 | | -0.203564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096735 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092262 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071836 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068981 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071395 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065359 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.190041 Printed all double excitations greater than 0.062325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1883 % Double Excitation Contribution : 8.8117 % ||T1||/||T2|| : 3.2169 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 | 25 | | -0.585707 | | 2 1 | 2 2 | 26 | | 0.707857 | | 2 1 | 4 2 | 28 | | -0.242682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063690 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074515 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078506 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064575 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.082082 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088912 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.077236 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083718 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065500 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066905 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190985 Printed all double excitations greater than 0.059369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1200 % Double Excitation Contribution : 8.8800 % ||T1||/||T2|| : 3.2033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.920473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.096516 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.116108 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095804 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126956 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095710 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071390 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.070391 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190914 Printed all double excitations greater than 0.059599 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= 0.249926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170023 4.626571 2 0.249928 6.800878 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.807268899953032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2889 % Double Excitation Contribution : 9.7111 % ||T1||/||T2|| : 3.0492 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 | 25 | | 0.743815 | | 2 1 | 2 2 | 26 | | 0.534335 | | 2 1 | 3 2 | 27 | | -0.203563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096736 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092263 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071837 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068980 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071394 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065358 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.190041 Printed all double excitations greater than 0.062325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1883 % Double Excitation Contribution : 8.8117 % ||T1||/||T2|| : 3.2169 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 | 25 | | -0.585698 | | 2 1 | 2 2 | 26 | | 0.707863 | | 2 1 | 4 2 | 28 | | -0.242683 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063689 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074514 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078505 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064574 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.082083 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088912 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.077237 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083718 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065501 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066906 | | 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190985 Printed all double excitations greater than 0.059369 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170027 4.626664 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.887169794190120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2889 % Double Excitation Contribution : 9.7111 % ||T1||/||T2|| : 3.0492 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 | 25 | | 0.743815 | | 2 1 | 2 2 | 26 | | 0.534335 | | 2 1 | 3 2 | 27 | | -0.203563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096736 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092263 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071837 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 | | 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068980 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071394 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065358 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.190041 Printed all double excitations greater than 0.062325 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.282582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1565056194 4.2587345415 2 0.2454151052 6.6780847185 3 0.2825768508 7.6893072568 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.900690951475368 @@ 2 2 -7.811781465712156 @@ 2 3 -7.774619720081216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2147 % Double Excitation Contribution (+/-): 0.0071 % / 1.7782 % ||T1||/||T2|| : 7.4170 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 | 25 | | 0.700602 | | 2 1 | 2 2 | 26 | | 0.582195 | | 2 1 | 3 2 | 27 | | -0.315187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040844 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033699 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8429 % Double Excitation Contribution (+/-): 0.0046 % / 2.1525 % ||T1||/||T2|| : 6.7348 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 | 25 | | 0.687334 | | 2 1 | 2 2 | 26 | | -0.623044 | | 2 1 | 3 2 | 27 | | 0.208251 | | 2 1 | 4 2 | 28 | | 0.245529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039057 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044925 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036123 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046428 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038135 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030989 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.034013 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.037089 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030646 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9675 % Double Excitation Contribution (+/-): 0.0040 % / 2.0285 % ||T1||/||T2|| : 6.9427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.369556 | | 2 1 | 3 2 | 27 | | 0.886766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.049301 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.051426 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040247 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046423 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040497 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033863 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.028513 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= 0.282577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156506 4.258735 2 0.245415 6.678085 3 0.282577 7.689307 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.774619720187983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2147 % Double Excitation Contribution (+/-): 0.0071 % / 1.7782 % ||T1||/||T2|| : 7.4170 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 | 25 | | 0.700602 | | 2 1 | 2 2 | 26 | | 0.582195 | | 2 1 | 3 2 | 27 | | -0.315187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040844 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033699 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8429 % Double Excitation Contribution (+/-): 0.0046 % / 2.1525 % ||T1||/||T2|| : 6.7348 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 | 25 | | 0.687334 | | 2 1 | 2 2 | 26 | | -0.623044 | | 2 1 | 3 2 | 27 | | 0.208251 | | 2 1 | 4 2 | 28 | | 0.245529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039057 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044925 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036123 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046428 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038135 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030989 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.034013 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.037089 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030646 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9675 % Double Excitation Contribution (+/-): 0.0040 % / 2.0285 % ||T1||/||T2|| : 6.9427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.369556 | | 2 1 | 3 2 | 27 | | 0.886766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.049301 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.051426 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040247 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046423 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040497 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033863 | | 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.028513 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= 0.245415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156505 4.258721 2 0.245414 6.678066 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.811782152156628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2147 % Double Excitation Contribution (+/-): 0.0071 % / 1.7782 % ||T1||/||T2|| : 7.4170 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 | 25 | | 0.700604 | | 2 1 | 2 2 | 26 | | 0.582193 | | 2 1 | 3 2 | 27 | | -0.315186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040845 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033700 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8429 % Double Excitation Contribution (+/-): 0.0046 % / 2.1525 % ||T1||/||T2|| : 6.7348 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 | 25 | | 0.687332 | | 2 1 | 2 2 | 26 | | -0.623045 | | 2 1 | 3 2 | 27 | | 0.208252 | | 2 1 | 4 2 | 28 | | 0.245529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039057 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044925 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036123 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046428 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038135 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030989 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.034013 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.037089 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030646 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029374 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156504 4.258689 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.900692610437645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2147 % Double Excitation Contribution (+/-): 0.0071 % / 1.7782 % ||T1||/||T2|| : 7.4170 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 | 25 | | 0.700604 | | 2 1 | 2 2 | 26 | | 0.582193 | | 2 1 | 3 2 | 27 | | -0.315186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040845 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033700 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 | | 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026723 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.295200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1700213500 4.6265162796 2 0.2499263061 6.8008407394 3 0.2951893492 8.0325107965 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.887175220880088 @@ 3 2 -7.807270264815337 @@ 3 3 -7.762007221686027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2889 % Double Excitation Contribution : 9.7111 % ||T1||/||T2|| : 3.0492 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 | 25 | | 0.743808 | | 3 1 | 2 2 | 26 | | 0.534344 | | 3 1 | 3 2 | 27 | | -0.203564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096735 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092262 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071836 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068981 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071395 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065359 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.190041 Printed all double excitations greater than 0.062325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1883 % Double Excitation Contribution : 8.8117 % ||T1||/||T2|| : 3.2169 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 | 25 | | -0.585707 | | 3 1 | 2 2 | 26 | | 0.707857 | | 3 1 | 4 2 | 28 | | -0.242682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063690 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074515 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078506 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064575 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.082082 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088912 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.077236 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083718 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065500 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066905 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190985 Printed all double excitations greater than 0.059369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1200 % Double Excitation Contribution : 8.8800 % ||T1||/||T2|| : 3.2033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.920473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.096516 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.116108 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095804 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126956 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095710 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071390 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.070391 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190914 Printed all double excitations greater than 0.059599 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= 0.295189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170021 4.626516 2 0.249926 6.800841 3 0.295189 8.032511 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 -7.762007221480721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2889 % Double Excitation Contribution : 9.7111 % ||T1||/||T2|| : 3.0492 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 | 25 | | 0.743808 | | 3 1 | 2 2 | 26 | | 0.534344 | | 3 1 | 3 2 | 27 | | -0.203564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096735 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092262 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071836 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068981 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071395 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065359 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.190041 Printed all double excitations greater than 0.062325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1883 % Double Excitation Contribution : 8.8117 % ||T1||/||T2|| : 3.2169 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 | 25 | | -0.585707 | | 3 1 | 2 2 | 26 | | 0.707857 | | 3 1 | 4 2 | 28 | | -0.242682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063690 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074515 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078506 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064575 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.082082 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088912 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.077236 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083718 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065500 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066905 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190985 Printed all double excitations greater than 0.059369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1200 % Double Excitation Contribution : 8.8800 % ||T1||/||T2|| : 3.2033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.920473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.096516 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.116108 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095804 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126956 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095710 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.071390 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.070391 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.084725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190914 Printed all double excitations greater than 0.059599 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= 0.249926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170023 4.626571 2 0.249928 6.800878 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.807268899953026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2889 % Double Excitation Contribution : 9.7111 % ||T1||/||T2|| : 3.0492 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 | 25 | | 0.743815 | | 3 1 | 2 2 | 26 | | 0.534335 | | 3 1 | 3 2 | 27 | | -0.203563 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096736 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092263 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071837 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068980 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071394 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065358 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.190041 Printed all double excitations greater than 0.062325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1883 % Double Excitation Contribution : 8.8117 % ||T1||/||T2|| : 3.2169 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 | 25 | | -0.585698 | | 3 1 | 2 2 | 26 | | 0.707863 | | 3 1 | 4 2 | 28 | | -0.242683 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063689 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074514 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.078505 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.064574 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.082083 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088912 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.077237 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.083718 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.065501 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066906 | | 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.067409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190985 Printed all double excitations greater than 0.059369 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170027 4.626664 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.887169794190121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2889 % Double Excitation Contribution : 9.7111 % ||T1||/||T2|| : 3.0492 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 | 25 | | 0.743815 | | 3 1 | 2 2 | 26 | | 0.534335 | | 3 1 | 3 2 | 27 | | -0.203563 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088959 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.096736 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082573 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.092263 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.071837 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.067029 | | 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.070037 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068980 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071394 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.065358 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.062468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.190041 Printed all double excitations greater than 0.062325 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.282582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1565056194 4.2587345415 2 0.2454151052 6.6780847185 3 0.2825768508 7.6893072568 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.900690951475370 @@ 3 2 -7.811781465712153 @@ 3 3 -7.774619720081199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2147 % Double Excitation Contribution (+/-): 0.0071 % / 1.7782 % ||T1||/||T2|| : 7.4170 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 | 25 | | 0.700602 | | 3 1 | 2 2 | 26 | | 0.582195 | | 3 1 | 3 2 | 27 | | -0.315187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040844 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033699 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8429 % Double Excitation Contribution (+/-): 0.0046 % / 2.1525 % ||T1||/||T2|| : 6.7348 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 | 25 | | 0.687334 | | 3 1 | 2 2 | 26 | | -0.623044 | | 3 1 | 3 2 | 27 | | 0.208251 | | 3 1 | 4 2 | 28 | | 0.245529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039057 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044925 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036123 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046428 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038135 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030989 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.034013 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.037089 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030646 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9675 % Double Excitation Contribution (+/-): 0.0040 % / 2.0285 % ||T1||/||T2|| : 6.9427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.369556 | | 3 1 | 3 2 | 27 | | 0.886766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.049301 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.051426 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040247 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046423 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040497 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033863 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.028513 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= 0.282577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156506 4.258735 2 0.245415 6.678085 3 0.282577 7.689307 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.774619720187967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2147 % Double Excitation Contribution (+/-): 0.0071 % / 1.7782 % ||T1||/||T2|| : 7.4170 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 | 25 | | 0.700602 | | 3 1 | 2 2 | 26 | | 0.582195 | | 3 1 | 3 2 | 27 | | -0.315187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040844 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033699 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8429 % Double Excitation Contribution (+/-): 0.0046 % / 2.1525 % ||T1||/||T2|| : 6.7348 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 | 25 | | 0.687334 | | 3 1 | 2 2 | 26 | | -0.623044 | | 3 1 | 3 2 | 27 | | 0.208251 | | 3 1 | 4 2 | 28 | | 0.245529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039057 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044925 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036123 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046428 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038135 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030989 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.034013 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.037089 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030646 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9675 % Double Excitation Contribution (+/-): 0.0040 % / 2.0285 % ||T1||/||T2|| : 6.9427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.369556 | | 3 1 | 3 2 | 27 | | 0.886766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.049301 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.051426 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040247 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.046423 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040497 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033863 | | 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.033446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.028513 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= 0.245415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156505 4.258721 2 0.245414 6.678066 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.811782152156624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2147 % Double Excitation Contribution (+/-): 0.0071 % / 1.7782 % ||T1||/||T2|| : 7.4170 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 | 25 | | 0.700604 | | 3 1 | 2 2 | 26 | | 0.582193 | | 3 1 | 3 2 | 27 | | -0.315186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040845 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033700 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8429 % Double Excitation Contribution (+/-): 0.0046 % / 2.1525 % ||T1||/||T2|| : 6.7348 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 | 25 | | 0.687332 | | 3 1 | 2 2 | 26 | | -0.623045 | | 3 1 | 3 2 | 27 | | 0.208252 | | 3 1 | 4 2 | 28 | | 0.245529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039057 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044925 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036123 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.046428 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038135 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030989 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.034013 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.037089 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030646 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029374 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156504 4.258689 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.900692610437646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2147 % Double Excitation Contribution (+/-): 0.0071 % / 1.7782 % ||T1||/||T2|| : 7.4170 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 | 25 | | 0.700604 | | 3 1 | 2 2 | 26 | | 0.582193 | | 3 1 | 3 2 | 27 | | -0.315186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036512 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.040845 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033700 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040059 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031621 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028735 | | 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030575 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.028469 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031272 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026723 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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= 0.567354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2940141258 8.0005313399 2 0.5412605306 14.7284482571 3 0.5666393904 15.4190421613 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.763182445126328 @@ 4 2 -7.515936040266648 @@ 4 3 -7.490557180488808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0254 % Double Excitation Contribution : 8.9746 % ||T1||/||T2|| : 3.1847 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 | 12 | | 0.944367 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.107077 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118761 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.099855 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116194 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.091671 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.080943 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.068864 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9764 % Double Excitation Contribution : 45.0236 % ||T1||/||T2|| : 1.1050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.414429 | | 4 1 | 3 2 | 14 | | 0.598916 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.164846 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.187262 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.163901 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.187262 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.199331 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.188344 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.163901 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.188344 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.145992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9019 Printed all single excitations greater than 0.148292 Printed all double excitations greater than 0.134199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8681 % Double Excitation Contribution : 25.1319 % ||T1||/||T2|| : 1.7260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.840162 | | 4 1 | 3 2 | 14 | | -0.194410 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.136161 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.131697 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.127044 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.131697 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.100699 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.110985 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.127044 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.110985 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.105445 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.106517 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.112867 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.102697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.173053 Printed all double excitations greater than 0.100263 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= 0.566639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294014 8.000532 2 0.541261 14.728456 3 0.566640 15.419046 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.490557054790288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0254 % Double Excitation Contribution : 8.9746 % ||T1||/||T2|| : 3.1847 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 | 12 | | 0.944367 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.107077 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118761 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.099855 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116194 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.091671 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.080943 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.068864 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9767 % Double Excitation Contribution : 45.0233 % ||T1||/||T2|| : 1.1050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.414434 | | 4 1 | 3 2 | 14 | | 0.598914 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.164845 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.187261 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.163900 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.187261 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.199330 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.188343 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.163900 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.188343 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.145992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9019 Printed all single excitations greater than 0.148293 Printed all double excitations greater than 0.134199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8679 % Double Excitation Contribution : 25.1321 % ||T1||/||T2|| : 1.7260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.840160 | | 4 1 | 3 2 | 14 | | -0.194413 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.136162 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.131699 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.127045 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.131699 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.100701 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.110986 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.127045 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.110986 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.105446 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.106516 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.112867 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.102697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.173052 Printed all double excitations greater than 0.100264 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= 0.541261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294015 8.000548 2 0.541270 14.728717 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.515926149946742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0254 % Double Excitation Contribution : 8.9746 % ||T1||/||T2|| : 3.1847 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 | 12 | | 0.944367 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.107078 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118761 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.099855 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116194 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.091671 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.080944 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.068864 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9767 % Double Excitation Contribution : 45.0233 % ||T1||/||T2|| : 1.1050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.414435 | | 4 1 | 3 2 | 14 | | 0.598915 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.164845 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.187261 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.163900 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.187261 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.199331 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.188343 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.163900 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.188343 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.145992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9019 Printed all single excitations greater than 0.148293 Printed all double excitations greater than 0.134199 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294021 8.000705 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.763176061915108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0306 % Double Excitation Contribution : 8.9694 % ||T1||/||T2|| : 3.1858 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 | 12 | | 0.944394 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.107014 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118708 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.099829 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116162 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.091664 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.080919 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.068857 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.086305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.190820 Printed all double excitations greater than 0.059898 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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= 0.573839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2938539609 7.9961730327 2 0.5546775956 15.0935451657 3 0.5738133377 15.6142551973 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.763342609974698 @@ 4 2 -7.502518975343330 @@ 4 3 -7.483383233199540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7512 % Double Excitation Contribution (+/-): 0.0036 % / 2.2452 % ||T1||/||T2|| : 6.5930 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 | 12 | | 0.977982 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.054672 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060775 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050486 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059652 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047043 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042027 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.035317 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197738 Printed all double excitations greater than 0.029992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7371 % Double Excitation Contribution (+/-): 0.0050 % / 2.2580 % ||T1||/||T2|| : 6.5719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.766349 | | 4 1 | 3 2 | 14 | | 0.604409 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.043190 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.046789 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040546 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043816 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033536 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.034729 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.036190 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.032691 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.034819 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.032181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197724 Printed all double excitations greater than 0.030086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7688 % Double Excitation Contribution (+/-): 0.0045 % / 2.2268 % ||T1||/||T2|| : 6.6195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.609356 | | 4 1 | 3 2 | 14 | | 0.774421 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.034852 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.038297 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032876 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.036614 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.040890 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.045157 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.036736 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043477 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.034255 | | 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030443 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197756 Printed all double excitations greater than 0.029875 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= 0.573813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293854 7.996173 2 0.554678 15.093545 3 0.573813 15.614255 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.483383233734154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7512 % Double Excitation Contribution (+/-): 0.0036 % / 2.2452 % ||T1||/||T2|| : 6.5930 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 | 12 | | 0.977982 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.054672 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060775 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050486 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059652 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047043 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042027 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.035317 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197738 Printed all double excitations greater than 0.029992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7371 % Double Excitation Contribution (+/-): 0.0050 % / 2.2580 % ||T1||/||T2|| : 6.5719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.766349 | | 4 1 | 3 2 | 14 | | 0.604409 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.043190 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.046789 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040546 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043816 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033536 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.034729 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.036190 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.032691 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.034819 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.032181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197724 Printed all double excitations greater than 0.030086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7688 % Double Excitation Contribution (+/-): 0.0045 % / 2.2268 % ||T1||/||T2|| : 6.6195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.609356 | | 4 1 | 3 2 | 14 | | 0.774421 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.034852 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.038297 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032876 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.036614 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.040890 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.045157 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.036736 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.043477 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.034255 | | 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030443 | | 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197756 Printed all double excitations greater than 0.029875 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= 0.554678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293853 7.996160 2 0.554677 15.093534 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.502519372604931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7512 % Double Excitation Contribution (+/-): 0.0036 % / 2.2452 % ||T1||/||T2|| : 6.5930 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 | 12 | | 0.977982 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.054672 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060775 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050486 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059652 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047043 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042027 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.035317 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197738 Printed all double excitations greater than 0.029992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7371 % Double Excitation Contribution (+/-): 0.0050 % / 2.2580 % ||T1||/||T2|| : 6.5719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.766349 | | 4 1 | 3 2 | 14 | | 0.604409 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.043190 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.046789 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040546 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043816 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033536 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.034729 | | 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.036190 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.032691 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.034819 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.032181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197724 Printed all double excitations greater than 0.030086 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293847 7.995989 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.763349364352322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7512 % Double Excitation Contribution (+/-): 0.0036 % / 2.2452 % ||T1||/||T2|| : 6.5930 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 | 12 | | 0.977982 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.054672 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060775 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050486 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059652 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047043 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.042027 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.035317 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.044645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197738 Printed all double excitations greater than 0.029992 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9872027493 Total MP2 energy: -8.0451465333 Total CC2 energy: -8.0452716747 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1426506 | 3.88172 | 31308.191 | 95.71 | | ^1A1 | 2 | 0.2286817 | 6.22275 | 50189.833 | 95.63 | | ^1A1 | 3 | 0.2446495 | 6.65725 | 53694.356 | 96.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1240732 | 3.37620 | 27230.912 | 99.47 | | ^3A1 | 2 | 0.2132224 | 5.80208 | 46796.918 | 99.27 | | ^3A1 | 3 | 0.2373825 | 6.45951 | 52099.433 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1787399 | 4.86376 | 39228.884 | 95.24 | | ^1B1 | 2 | 0.2563369 | 6.97528 | 56259.438 | 95.43 | | ^1B1 | 3 | 0.3033217 | 8.25380 | 66571.422 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1628186 | 4.43052 | 35734.554 | 99.39 | | ^3B1 | 2 | 0.2508566 | 6.82615 | 55056.654 | 98.94 | | ^3B1 | 3 | 0.2891847 | 7.86912 | 63468.703 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1787399 | 4.86376 | 39228.884 | 95.24 | | ^1B2 | 2 | 0.2563369 | 6.97528 | 56259.438 | 95.43 | | ^1B2 | 3 | 0.3033217 | 8.25380 | 66571.422 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1628186 | 4.43052 | 35734.554 | 99.39 | | ^3B2 | 2 | 0.2508566 | 6.82615 | 55056.654 | 98.94 | | ^3B2 | 3 | 0.2891847 | 7.86912 | 63468.703 | 99.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3010748 | 8.19266 | 66078.288 | 95.44 | | ^1A2 | 2 | 0.5627657 | 15.31363 | 123512.799 | 94.78 | | ^1A2 | 3 | 0.5838243 | 15.88667 | 128134.616 | 95.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3020657 | 8.21962 | 66295.748 | 99.09 | | ^3A2 | 2 | 0.5635745 | 15.33564 | 123690.312 | 99.16 | | ^3A2 | 3 | 0.5823988 | 15.84788 | 127821.765 | 99.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9026210583 2 ^1A1 -7.8165899691 3 ^1A1 -7.8006221857 1 ^3A1 -7.9211985112 2 ^3A1 -7.8320492267 3 ^3A1 -7.8078891913 1 ^1B1 -7.8665317274 2 ^1B1 -7.7889348120 3 ^1B1 -7.7419499528 1 ^3B1 -7.8824530631 2 ^3B1 -7.7944150999 3 ^3B1 -7.7560869848 1 ^1B2 -7.8665317274 2 ^1B2 -7.7889348120 3 ^1B2 -7.7419499528 1 ^3B2 -7.8824530631 2 ^3B2 -7.7944150999 3 ^3B2 -7.7560869848 1 ^1A2 -7.7441968410 2 ^1A2 -7.4825059495 3 ^1A2 -7.4614474025 1 ^3A2 -7.7432060203 2 ^3A2 -7.4816971395 3 ^3A2 -7.4628728541 Total SCF energy: -7.9872027493 Total RSTAR energy: -8.0452716747 Total CCSD energy: -8.0570669628 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1337459 | 3.63941 | 29353.824 | 90.65 | | ^1A1 | 2 | 0.2219267 | 6.03893 | 48707.279 | 91.34 | | ^1A1 | 3 | 0.2387680 | 6.49721 | 52403.526 | 92.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1202402 | 3.27190 | 26389.675 | 98.69 | | ^3A1 | 2 | 0.2090628 | 5.68889 | 45883.988 | 98.33 | | ^3A1 | 3 | 0.2326350 | 6.33032 | 51057.475 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1701564 | 4.63019 | 37345.017 | 90.43 | | ^1B1 | 2 | 0.2499921 | 6.80263 | 54866.921 | 91.31 | | ^1B1 | 3 | 0.2951998 | 8.03279 | 64788.863 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1565454 | 4.25982 | 34357.751 | 98.24 | | ^3B1 | 2 | 0.2454313 | 6.67852 | 53865.933 | 97.87 | | ^3B1 | 3 | 0.2825821 | 7.68945 | 62019.591 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1701564 | 4.63019 | 37345.017 | 90.43 | | ^1B2 | 2 | 0.2499921 | 6.80263 | 54866.921 | 91.31 | | ^1B2 | 3 | 0.2951998 | 8.03279 | 64788.863 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1565454 | 4.25982 | 34357.751 | 98.24 | | ^3B2 | 2 | 0.2454313 | 6.67852 | 53865.933 | 97.87 | | ^3B2 | 3 | 0.2825821 | 7.68945 | 62019.591 | 98.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2940329 | 8.00104 | 64532.753 | 91.13 | | ^1A2 | 2 | 0.5428779 | 14.77246 | 119147.936 | 59.70 | | ^1A2 | 3 | 0.5673538 | 15.43848 | 124519.768 | 76.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2938482 | 7.99602 | 64492.223 | 97.78 | | ^3A2 | 2 | 0.5547096 | 15.09442 | 121744.691 | 97.77 | | ^3A2 | 3 | 0.5738385 | 15.61494 | 125942.997 | 97.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9233210963 2 ^1A1 -7.8351402662 3 ^1A1 -7.8182989278 1 ^3A1 -7.9368267555 2 ^3A1 -7.8480041285 3 ^3A1 -7.8244319887 1 ^1B1 -7.8869105451 2 ^1B1 -7.8070748764 3 ^1B1 -7.7618671807 1 ^3B1 -7.9005215297 2 ^3B1 -7.8116357105 3 ^3B1 -7.7744849125 1 ^1B2 -7.8869105451 2 ^1B2 -7.8070748764 3 ^1B2 -7.7618671807 1 ^3B2 -7.9005215297 2 ^3B2 -7.8116357105 3 ^3B2 -7.7744849125 1 ^1A2 -7.7630341029 2 ^1A2 -7.5141890146 3 ^1A2 -7.4897131503 1 ^3A2 -7.7632187702 2 ^3A2 -7.5023573312 3 ^3A2 -7.4832284404 Total SCF energy: -7.9872027493 Total RSTAR energy: -8.0570669628 Total CC3 energy: -8.0571965709 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1334704 | 3.63192 | 29293.376 | 90.45 | | ^1A1 | 2 | 0.2219146 | 6.03860 | 48704.634 | 91.25 | | ^1A1 | 3 | 0.2387092 | 6.49561 | 52390.613 | 92.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1202141 | 3.27119 | 26383.941 | 98.67 | | ^3A1 | 2 | 0.2090884 | 5.68959 | 45889.610 | 98.30 | | ^3A1 | 3 | 0.2326272 | 6.33011 | 51055.762 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1700268 | 4.62666 | 37316.564 | 90.29 | | ^1B1 | 2 | 0.2499277 | 6.80088 | 54852.783 | 91.19 | | ^1B1 | 3 | 0.2951893 | 8.03251 | 64786.573 | 91.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1565040 | 4.25869 | 34348.649 | 98.21 | | ^3B1 | 2 | 0.2454144 | 6.67807 | 53862.239 | 97.84 | | ^3B1 | 3 | 0.2825769 | 7.68931 | 62018.450 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1700268 | 4.62666 | 37316.564 | 90.29 | | ^1B2 | 2 | 0.2499277 | 6.80088 | 54852.783 | 91.19 | | ^1B2 | 3 | 0.2951893 | 8.03251 | 64786.573 | 91.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1565040 | 4.25869 | 34348.649 | 98.21 | | ^3B2 | 2 | 0.2454144 | 6.67807 | 53862.239 | 97.84 | | ^3B2 | 3 | 0.2825769 | 7.68931 | 62018.450 | 97.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2940205 | 8.00071 | 64530.042 | 91.03 | | ^1A2 | 2 | 0.5412704 | 14.72872 | 118795.125 | 54.98 | | ^1A2 | 3 | 0.5666395 | 15.41905 | 124362.998 | 74.87 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2938472 | 7.99599 | 64492.007 | 97.75 | | ^3A2 | 2 | 0.5546772 | 15.09353 | 121737.573 | 97.74 | | ^3A2 | 3 | 0.5738133 | 15.61426 | 125937.469 | 97.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9237261271 2 ^1A1 -7.8352819264 3 ^1A1 -7.8184873711 1 ^3A1 -7.9369824894 2 ^3A1 -7.8481081210 3 ^3A1 -7.8245694010 1 ^1B1 -7.8871697942 2 ^1B1 -7.8072689000 3 ^1B1 -7.7620072215 1 ^3B1 -7.9006926104 2 ^3B1 -7.8117821522 3 ^3B1 -7.7746197202 1 ^1B2 -7.8871697942 2 ^1B2 -7.8072689000 3 ^1B2 -7.7620072215 1 ^3B2 -7.9006926104 2 ^3B2 -7.8117821522 3 ^3B2 -7.7746197202 1 ^1A2 -7.7631760619 2 ^1A2 -7.5159261499 3 ^1A2 -7.4905570548 1 ^3A2 -7.7633493644 2 ^3A2 -7.5025193726 3 ^3A2 -7.4833832337 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2052.467 526.131 Date and time (Linux) : Sat Jan 18 07:49:15 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 34 minutes 15 seconds Total wall time used in DALTON: 8 minutes 47 seconds Date and time (Linux) : Sat Jan 18 07:49:15 2020 Host name : nazare094.cluster