************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:00:45 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ 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=9.0 Atoms=1 F 0.00000000 0.0000000000 1.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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 ---------------------------- 9 : 0.00000000 0.00000000 0.32363627 Isotope 1 3 : 0.00000000 0.00000000 -0.87636373 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 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- 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 -0.8763637289 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3236362711 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.066131 0.000000 1.000000 0.000000 IC 2.066131 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 244601.66 MHz ( 8.159033 cm-1) @ Nuclear repulsion energy : 22.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 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 0.28363525 0.72092886 2.40475982 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.13 seconds Total CPU time used in HERMIT: 1.17 seconds Total wall time used in HERMIT: 0.24 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: 6 2 2 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 -26.394731 -3.158043 -1.247899 -0.404883 -0.177688 -0.105956 Huckel EWMO eigenvalues for symmetry : 2 -0.747648 -0.112352 Huckel EWMO eigenvalues for symmetry : 3 -0.747648 -0.112352 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:00:45 2019 Host name : nazare086.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 12 @ 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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 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 0.37 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -103.764867944 4.93D+00 -1.04D+02 4 1 1 0 Virial theorem: -V/T = 1.897609 @ MULPOP Li 0.60; F -0.60; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.653538034 1.12D+00 -8.89D-01 4 1 1 0 Virial theorem: -V/T = 1.938246 @ MULPOP Li 0.14; F -0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -104.789633929 4.38D-01 -1.36D-01 4 1 1 0 Virial theorem: -V/T = 1.937007 @ MULPOP Li -0.06; F 0.06; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -104.868870682 4.00D-01 -7.92D-02 4 1 1 0 Virial theorem: -V/T = 1.946920 @ MULPOP Li -0.26; F 0.26; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -104.924899912 3.70D-01 -5.60D-02 4 1 1 0 Virial theorem: -V/T = 1.949840 @ MULPOP Li -0.34; F 0.34; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -104.989385748 3.20D-01 -6.45D-02 4 1 1 0 Virial theorem: -V/T = 1.956758 @ MULPOP Li -0.49; F 0.49; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -105.008147642 1.68D-01 -1.88D-02 4 1 1 0 Virial theorem: -V/T = 1.957315 @ MULPOP Li -0.56; F 0.56; 7 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 8 -105.015392163 4.05D-02 -7.24D-03 4 1 1 0 Virial theorem: -V/T = 1.957981 @ MULPOP Li -0.60; F 0.60; ----------------------------------------------------------------------------- @ 9 -105.015532229 2.00D-02 -1.40D-04 4 1 1 0 Virial theorem: -V/T = 1.958404 @ MULPOP Li -0.61; F 0.61; ----------------------------------------------------------------------------- @ 10 -105.015567874 7.32D-03 -3.56D-05 4 1 1 0 Virial theorem: -V/T = 1.958606 @ MULPOP Li -0.61; F 0.61; ----------------------------------------------------------------------------- @ 11 -105.015573994 1.20D-03 -6.12D-06 4 1 1 0 Virial theorem: -V/T = 1.958555 @ MULPOP Li -0.61; F 0.61; ----------------------------------------------------------------------------- @ 12 -105.015574273 1.99D-04 -2.79D-07 4 1 1 0 Virial theorem: -V/T = 1.958556 @ MULPOP Li -0.61; F 0.61; ----------------------------------------------------------------------------- @ 13 -105.015574279 3.62D-05 -5.93D-09 4 1 1 0 Virial theorem: -V/T = 1.958553 @ MULPOP Li -0.61; F 0.61; ----------------------------------------------------------------------------- @ 14 -105.015574279 5.25D-06 -2.02D-10 4 1 1 0 Virial theorem: -V/T = 1.958553 @ MULPOP Li -0.61; F 0.61; ----------------------------------------------------------------------------- @ 15 -105.015574279 1.83D-06 -4.62D-12 4 1 1 0 Virial theorem: -V/T = 1.958553 @ MULPOP Li -0.61; F 0.61; ----------------------------------------------------------------------------- @ 16 -105.015574279 4.21D-07 -2.27D-13 4 1 1 0 @ *** DIIS converged in 16 iterations ! @ Converged SCF energy, gradient: -105.015574279494 4.21D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.69862602 -3.52945949 -1.56983865 -0.26051373 0.03442958 0.05856765 0.14503027 0.17727809 0.23270842 0.26200806 0.38700548 0.53688006 0.67444077 0.75640566 0.76649083 0.78110879 0.91187637 1.48561147 1.53198288 2.12648120 2.29731600 2.98132490 3.73864560 5.16879594 2 B1 -1.11236669 0.03974506 0.15131359 0.23311657 0.45582971 0.69061936 0.76098119 0.79585640 1.13123196 1.65316511 2.94480763 4.31949641 6.94758908 7.03774997 8.86229449 9.35119513 3 B2 -1.11236669 0.03974506 0.15131359 0.23311657 0.45582971 0.69061936 0.76098119 0.79585640 1.13123196 1.65316511 2.94480763 4.31949641 6.94758908 7.03774997 8.86229449 9.35119513 4 A2 0.23270842 0.67444077 0.78110879 2.29731600 6.87802461 8.68284627 E(LUMO) : 0.03442958 au (symmetry 1) - E(HOMO) : -0.26051373 au (symmetry 1) ------------------------------------------ gap : 0.29494331 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.622 0.106 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.015574279494 @ Nuclear repulsion: 22.500000000000 @ Electronic energy: -127.515574279494 @ Final gradient norm: 0.000000421291 Date and time (Linux) : Wed Oct 9 17:00:45 2019 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0016 -1.3841 0.1749 0.2936 -0.0619 -0.1479 0.0359 2 Li :s -0.0025 -2.8822 -1.0970 2.8161 -0.3726 -0.2001 1.4865 3 Li :s -0.0048 1.1861 0.5296 -1.7013 0.5266 1.6825 -1.6943 4 Li :s 0.0006 1.4961 0.5783 -1.6085 1.4396 2.5401 -1.1131 5 Li :pz -0.0083 -0.4876 -0.2359 3.3296 1.3939 2.9400 1.4036 6 Li :pz 0.0047 0.2628 0.1160 -1.7725 -1.0311 -1.2007 -2.6402 7 Li :pz 0.0031 0.1851 0.0921 -1.2780 0.5134 -1.7618 0.5352 8 Li :dxx 0.0006 0.0698 0.0157 -0.0795 -0.0796 -0.2712 0.1138 9 Li :dyy 0.0006 0.0698 0.0157 -0.0795 -0.0796 -0.2712 0.1138 10 Li :dzz -0.0000 0.0236 0.0040 0.0839 -0.0697 -0.2645 0.3493 11 Li :dxx 0.0008 0.0460 0.0073 -0.0303 -0.2220 -0.4839 0.2580 12 Li :dyy 0.0008 0.0460 0.0073 -0.0303 -0.2220 -0.4839 0.2580 13 Li :dzz 0.0007 0.0546 0.0106 -0.1039 -0.2006 -0.6193 -0.0747 14 Li :fxxz -0.0000 0.0080 0.0047 -0.0422 0.0027 -0.0535 0.0699 15 Li :fyyz -0.0000 0.0080 0.0047 -0.0422 0.0027 -0.0535 0.0699 16 Li :fzzz -0.0001 0.0004 0.0030 -0.0275 -0.0048 -0.0987 0.1084 17 F :s -0.9936 0.0116 -0.0241 0.0433 -0.0036 0.0048 0.0058 18 F :s 0.0191 -0.4378 -0.9691 0.4693 -0.0248 0.1128 0.1668 19 F :s -0.0087 0.0144 -0.0107 0.0279 0.0363 0.0379 0.0275 20 F :s 0.0044 0.2439 0.0377 -0.6329 -0.6449 -1.2813 0.0973 21 F :pz 0.0078 0.3773 -0.4006 -0.6148 -0.1236 -0.2840 -0.1970 22 F :pz -0.0048 -0.1345 0.0703 0.0577 0.0350 0.0753 0.0168 23 F :pz -0.0021 -0.0625 0.1036 -0.1239 0.1559 0.4947 -0.5647 26 F :dzz -0.0017 -0.0209 0.0073 0.0056 0.0044 0.0026 -0.0034 27 F :dxx -0.0031 0.0179 -0.0150 0.0213 0.0296 0.0376 0.0253 28 F :dyy -0.0031 0.0179 -0.0150 0.0213 0.0296 0.0376 0.0253 29 F :dzz -0.0027 -0.0170 -0.0070 0.0308 0.0173 -0.0040 0.0079 32 F :fzzz -0.0000 0.0171 -0.0025 -0.0122 -0.0001 -0.0010 -0.0006 Orbital 8 9 10 11 12 13 14 1 Li :s 0.5079 -0.0000 0.8055 0.4118 -0.6589 0.0000 1.5266 2 Li :s 4.1020 -0.0000 5.4195 0.4234 -4.4336 0.0000 9.9712 3 Li :s -4.3294 0.0000 -8.5923 -8.2878 4.0568 -0.0000 -26.3065 4 Li :s -4.2840 0.0000 -4.6119 -2.1481 3.2185 -0.0000 -7.1018 5 Li :pz -1.0431 0.0000 -3.1384 -3.3715 4.6484 -0.0000 -11.9872 6 Li :pz 1.4960 -0.0000 1.0336 0.6643 -4.5615 0.0000 5.9105 7 Li :pz -0.0488 -0.0000 1.4226 1.6559 -1.1436 0.0000 4.6660 8 Li :dxx 0.2317 -0.1153 0.6677 0.5798 0.1334 0.6078 2.3598 9 Li :dyy 0.2317 0.1153 0.6677 0.5798 0.1334 -0.6078 2.3598 10 Li :dzz 0.3840 0.0000 0.5650 1.2877 0.1505 -0.0000 2.7072 11 Li :dxx 0.8799 0.5771 0.7692 1.5652 -0.5504 -0.4001 2.3164 12 Li :dyy 0.8799 -0.5771 0.7692 1.5652 -0.5504 0.4001 2.3164 13 Li :dzz 0.5469 0.0000 1.6780 1.0971 -0.3654 -0.0000 2.7255 14 Li :fxxz -0.0190 0.0194 0.0938 0.1017 0.3452 0.2672 -0.0055 15 Li :fyyz -0.0190 -0.0194 0.0938 0.1017 0.3452 -0.2672 -0.0055 16 Li :fzzz 0.0061 0.0000 0.1913 0.3609 0.3289 -0.0000 0.7735 17 F :s 0.0200 -0.0000 0.0485 -0.0033 -0.0675 -0.0000 0.0234 18 F :s 0.0618 -0.0000 0.2360 -0.0396 -0.5381 -0.0000 0.0798 19 F :s -0.1028 0.0000 -0.0013 -0.1279 0.2577 0.0000 -0.2102 20 F :s 1.4444 -0.0000 2.0855 2.9801 -2.5412 0.0000 8.0954 21 F :pz -0.3933 0.0000 -0.3370 0.3500 -0.0235 -0.0000 0.1553 22 F :pz -0.0738 0.0000 -0.1437 -0.0297 0.0960 -0.0000 -0.2642 23 F :pz -0.8210 -0.0000 -1.3336 -1.8332 -0.0520 0.0000 -5.3840 24 F :dxx -0.0084 -0.0000 -0.0031 -0.0143 0.0272 0.0107 -0.0137 25 F :dyy -0.0084 0.0000 -0.0031 -0.0143 0.0272 -0.0107 -0.0137 26 F :dzz -0.0106 -0.0000 0.0035 -0.0026 0.0197 0.0000 -0.0199 27 F :dxx -0.0799 0.0140 -0.0125 -0.1316 0.2111 0.0129 -0.1966 28 F :dyy -0.0799 -0.0140 -0.0125 -0.1316 0.2111 -0.0129 -0.1966 29 F :dzz -0.0322 -0.0000 0.0848 -0.0092 0.1340 0.0000 0.0294 32 F :fzzz -0.0093 0.0000 -0.0142 -0.0081 0.0155 -0.0000 -0.0247 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.9912 -0.1631 -0.4897 -1.9125 -2.9582 -2.3146 0.0000 2 Li :px 0.5123 0.4801 2.2838 0.9785 3.5653 2.2415 -0.0000 3 Li :px 0.3813 -1.1544 -0.9478 0.7412 0.4720 0.5857 -0.0000 4 Li :dxz -0.1001 0.0211 -0.0766 -0.4567 0.2703 -1.4620 0.0000 5 Li :dxz 0.0254 -0.0551 0.1361 1.2074 -0.2812 0.6773 -0.0000 6 Li :fxxx 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 0.2041 7 Li :fxyy 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 -0.6123 8 Li :fxzz -0.0051 -0.0195 -0.0834 0.0057 -0.1561 -0.7189 0.0000 9 F :px -1.0144 0.0683 -0.1696 -0.0534 0.3571 0.1215 -0.0000 10 F :px -0.0519 -0.0112 -0.0528 0.0686 -0.0832 0.1474 0.0000 11 F :px 0.2856 -0.0020 0.0693 0.3268 -0.0454 0.9924 -0.0000 12 F :dxz 0.0188 -0.0015 0.0021 0.0069 -0.0024 -0.0172 -0.0000 13 F :dxz 0.0445 -0.0022 0.0085 -0.0128 0.0159 -0.1070 0.0000 14 F :fxxx 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 0.0004 15 F :fxyy 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 -0.0012 16 F :fxzz -0.0119 0.0022 0.0028 -0.0022 0.0148 0.0066 -0.0000 Orbital 8 9 10 11 1 Li :px 0.4432 9.2028 20.2734 25.8452 2 Li :px 0.0633 -3.8488 -11.6102 -13.5772 3 Li :px -0.2558 -3.7997 -7.5130 -9.9121 4 Li :dxz -1.0289 1.1320 3.2697 2.8239 5 Li :dxz 0.5646 -0.4820 -0.5045 -0.4973 6 Li :fxxx -0.1906 -0.4347 -0.0998 -0.3991 7 Li :fxyy -0.1906 -0.4347 -0.0998 -0.3991 8 Li :fxzz 0.3696 -0.1786 0.7454 0.1027 9 F :px 0.0638 -0.3868 0.1132 0.6396 10 F :px -0.0322 -0.8596 0.7227 -0.7448 11 F :px 0.1524 -0.3205 -6.2529 -5.6576 12 F :dxz 0.0017 -0.0156 -0.0428 -0.0017 13 F :dxz -0.0409 0.0174 -0.1757 1.4958 14 F :fxxx 0.0007 0.0542 -0.0397 0.0576 15 F :fxyy 0.0007 0.0542 -0.0397 0.0576 16 F :fxzz 0.0067 0.0408 -0.0593 0.0032 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.9912 -0.1631 -0.4897 -1.9125 -2.9582 -2.3146 0.0000 2 Li :py 0.5123 0.4801 2.2838 0.9785 3.5653 2.2415 -0.0000 3 Li :py 0.3813 -1.1544 -0.9478 0.7412 0.4720 0.5857 -0.0000 4 Li :dyz -0.1001 0.0211 -0.0766 -0.4567 0.2703 -1.4620 0.0000 5 Li :dyz 0.0254 -0.0551 0.1361 1.2074 -0.2812 0.6773 0.0000 6 Li :fxxy 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 -0.6123 7 Li :fyyy 0.0192 -0.0213 -0.0673 0.0162 -0.2573 -0.0683 0.2041 8 Li :fyzz -0.0051 -0.0195 -0.0834 0.0057 -0.1561 -0.7189 0.0000 9 F :py -1.0144 0.0683 -0.1696 -0.0534 0.3571 0.1215 -0.0000 10 F :py -0.0519 -0.0112 -0.0528 0.0686 -0.0832 0.1474 0.0000 11 F :py 0.2856 -0.0020 0.0693 0.3268 -0.0454 0.9924 -0.0000 12 F :dyz 0.0188 -0.0015 0.0021 0.0069 -0.0024 -0.0172 0.0000 13 F :dyz 0.0445 -0.0022 0.0085 -0.0128 0.0159 -0.1070 -0.0000 14 F :fxxy 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 -0.0012 15 F :fyyy 0.0051 0.0009 0.0032 -0.0053 0.0074 -0.0134 0.0004 16 F :fyzz -0.0119 0.0022 0.0028 -0.0022 0.0148 0.0066 -0.0000 Orbital 8 9 10 11 1 Li :py 0.4432 9.2028 20.2734 25.8452 2 Li :py 0.0633 -3.8488 -11.6102 -13.5772 3 Li :py -0.2558 -3.7997 -7.5130 -9.9121 4 Li :dyz -1.0289 1.1320 3.2697 2.8239 5 Li :dyz 0.5646 -0.4820 -0.5045 -0.4973 6 Li :fxxy -0.1906 -0.4347 -0.0998 -0.3991 7 Li :fyyy -0.1906 -0.4347 -0.0998 -0.3991 8 Li :fyzz 0.3696 -0.1786 0.7454 0.1027 9 F :py 0.0638 -0.3868 0.1132 0.6396 10 F :py -0.0322 -0.8596 0.7227 -0.7448 11 F :py 0.1524 -0.3205 -6.2529 -5.6576 12 F :dyz 0.0017 -0.0156 -0.0428 -0.0017 13 F :dyz -0.0409 0.0174 -0.1757 1.4958 14 F :fxxy 0.0007 0.0542 -0.0397 0.0576 15 F :fyyy 0.0007 0.0542 -0.0397 0.0576 16 F :fyzz 0.0067 0.0408 -0.0593 0.0032 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2307 -1.2157 -0.7675 -0.6201 -0.0496 -0.2322 2 Li :dxy 1.1542 0.8002 0.4510 0.2936 0.0356 0.1068 3 Li :fxyz 0.0389 -0.5343 0.8470 -0.2893 0.0423 -0.1121 4 F :dxy -0.0001 -0.0214 0.0040 0.0107 0.0530 -1.1787 5 F :dxy 0.0281 -0.0258 -0.0318 1.1099 -0.0527 0.7015 6 F :fxyz -0.0017 0.0049 0.0042 -0.0265 -0.9999 -0.0488 Total CPU time used in SIRIUS : 0.70 seconds Total wall time used in SIRIUS : 0.12 seconds Date and time (Linux) : Wed Oct 9 17:00:45 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.6986 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.5295 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -105.2707569520976136 Iter. 1: Coupled cluster CC2 energy : -105.2706034620366609 Iter. 2: Coupled cluster CC2 energy : -105.2758252377793866 Iter. 3: Coupled cluster CC2 energy : -105.2776783323421483 Iter. 4: Coupled cluster CC2 energy : -105.2773999602236614 Iter. 5: Coupled cluster CC2 energy : -105.2773572196766168 Iter. 6: Coupled cluster CC2 energy : -105.2774209621478860 Iter. 7: Coupled cluster CC2 energy : -105.2774138429918196 Iter. 8: Coupled cluster CC2 energy : -105.2774110508731695 Iter. 9: Coupled cluster CC2 energy : -105.2774117757381731 Iter. 10: Coupled cluster CC2 energy : -105.2774119965416446 Iter. 11: Coupled cluster CC2 energy : -105.2774120924368617 Iter. 12: Coupled cluster CC2 energy : -105.2774121033248917 Iter. 13: Coupled cluster CC2 energy : -105.2774121032888388 CC2 energy converged to within 0.10D-07 is -105.277412103289 Final 2-norm of the CC vector function: 1.54341258D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0155742795 Total MP2 energy: -105.2707569521 Total CC2 energy: -105.2774121033 +--------------------------------------------+ ! 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: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1535246430 4.1776180471 2 0.1734710071 4.7203862244 3 0.2134275428 5.8076588677 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.123887460263504 @@ 1 2 -105.103941096155864 @@ 1 3 -105.063984560502618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8858 % Double Excitation Contribution : 7.1142 % ||T1||/||T2|| : 3.6134 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 | 29 | | 0.912557 | | 1 1 | 4 2 | 32 | | 0.231633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.092628 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.142306 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.110249 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.110713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192755 Printed all double excitations greater than 0.053345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0516 % Double Excitation Contribution : 3.9484 % ||T1||/||T2|| : 4.9322 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 | 30 | | 0.786868 | | 1 1 | 3 2 | 31 | | 0.387179 | | 1 1 | 4 2 | 32 | | 0.403196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.096500 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.043086 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.071325 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.042505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196012 Printed all double excitations greater than 0.039741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9537 % Double Excitation Contribution : 5.0463 % ||T1||/||T2|| : 4.3378 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 | 30 | | 0.544269 | | 1 1 | 3 2 | 31 | | -0.460343 | | 1 1 | 4 2 | 32 | | -0.609096 | | 1 1 | 7 2 | 35 | | 0.232472 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.047959 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.122867 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.103539 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | -0.047170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044928 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0652025408 1.7742513883 2 0.1385849016 3.7710870039 3 0.2065760545 5.6212203880 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.212209562520584 @@ 1 2 -105.138827201660803 @@ 1 3 -105.070836048773629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6484 % Double Excitation Contribution (+/-): 0.0727 % / 0.2790 % ||T1||/||T2|| : 16.8346 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 | 30 | | 0.589556 | | 1 1 | 3 2 | 31 | | 0.487159 | | 1 1 | 4 2 | 32 | | 0.508154 | | 1 1 | 6 2 | 34 | | 0.224583 | | 1 1 | 7 2 | 35 | | -0.282669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.017056 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.012931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8506 % Double Excitation Contribution (+/-): 0.1053 % / 1.0441 % ||T1||/||T2|| : 9.2738 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 | 29 | | 0.884436 | | 1 1 | 3 2 | 31 | | -0.389398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.057530 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.023111 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.043224 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.041072 | | 1 1 1 1 | 11 1 2 2 | 39 29 | (-) 770 | 0.022347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3809 % Double Excitation Contribution (+/-): 0.1001 % / 1.5190 % ||T1||/||T2|| : 7.7949 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 | 30 | | 0.765891 | | 1 1 | 3 2 | 31 | | -0.406962 | | 1 1 | 4 2 | 32 | | -0.377864 | | 1 1 | 7 2 | 35 | | 0.236315 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.047771 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.052566 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.065449 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.046089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198374 Printed all double excitations greater than 0.025449 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1551556902 4.2220010975 2 0.2464418108 6.7060227989 3 0.2886911527 7.8556858744 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.122256413122841 @@ 2 2 -105.030970292496349 @@ 2 3 -104.988720950580685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5820 % Double Excitation Contribution : 7.4180 % ||T1||/||T2|| : 3.5328 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 | 16 | | 0.880140 | | 2 1 | 2 2 | 17 | | -0.384734 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.082770 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.152641 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.110602 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.093751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.192439 Printed all double excitations greater than 0.054472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9203 % Double Excitation Contribution : 7.0797 % ||T1||/||T2|| : 3.6228 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 | 16 | | 0.381584 | | 2 1 | 2 2 | 17 | | 0.867626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.083699 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.089948 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.054447 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.060268 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.120719 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.053854 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.114068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.192790 Printed all double excitations greater than 0.053215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3231 % Double Excitation Contribution : 6.6769 % ||T1||/||T2|| : 3.7386 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 | 18 | | 0.956263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | 0.063985 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.128465 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.097994 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.107391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193208 Printed all double excitations greater than 0.051679 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1462723607 3.9802734051 2 0.2335315697 6.3547172692 3 0.2838892560 7.7250196168 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.131139742631746 @@ 2 2 -105.043880533553832 @@ 2 3 -104.993522847335441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6986 % Double Excitation Contribution (+/-): 0.0965 % / 1.2049 % ||T1||/||T2|| : 8.7088 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 | 16 | | 0.846788 | | 2 1 | 2 2 | 17 | | -0.497355 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.031500 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.058057 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.043186 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.044675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3321 % Double Excitation Contribution (+/-): 0.0973 % / 1.5705 % ||T1||/||T2|| : 7.6784 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 | 16 | | 0.496669 | | 2 1 | 2 2 | 17 | | 0.798203 | | 2 1 | 3 2 | 18 | | -0.219600 | | 2 1 | 4 2 | 19 | | -0.221942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.035672 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.028304 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.052321 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.040015 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.035960 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | -0.029129 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.053612 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.031903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7503 % Double Excitation Contribution (+/-): 0.1003 % / 1.1494 % ||T1||/||T2|| : 8.8892 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 | 17 | | 0.248078 | | 2 1 | 3 2 | 18 | | 0.952536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.031162 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.054579 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.043961 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.041683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022358 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1551556902 4.2220010975 2 0.2464418108 6.7060227989 3 0.2886911527 7.8556858744 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.122256413122841 @@ 3 2 -105.030970292496363 @@ 3 3 -104.988720950580657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5820 % Double Excitation Contribution : 7.4180 % ||T1||/||T2|| : 3.5328 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 | 16 | | 0.880140 | | 3 1 | 2 2 | 17 | | -0.384734 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.082770 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.152641 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.110602 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.093751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.192439 Printed all double excitations greater than 0.054472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9203 % Double Excitation Contribution : 7.0797 % ||T1||/||T2|| : 3.6228 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 | 16 | | 0.381584 | | 3 1 | 2 2 | 17 | | 0.867626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.083699 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.089948 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.054447 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.060268 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.120719 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.053854 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.114068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.192790 Printed all double excitations greater than 0.053215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3231 % Double Excitation Contribution : 6.6769 % ||T1||/||T2|| : 3.7386 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 | 18 | | 0.956263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | 0.063985 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.128465 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.097994 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.107391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193208 Printed all double excitations greater than 0.051679 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1462723607 3.9802734051 2 0.2335315697 6.3547172692 3 0.2838892560 7.7250196168 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.131139742631746 @@ 3 2 -105.043880533553818 @@ 3 3 -104.993522847335399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6986 % Double Excitation Contribution (+/-): 0.0965 % / 1.2049 % ||T1||/||T2|| : 8.7088 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 | 16 | | 0.846788 | | 3 1 | 2 2 | 17 | | -0.497355 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.031500 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.058057 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.043186 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.044675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3321 % Double Excitation Contribution (+/-): 0.0973 % / 1.5705 % ||T1||/||T2|| : 7.6784 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 | 16 | | 0.496669 | | 3 1 | 2 2 | 17 | | 0.798203 | | 3 1 | 3 2 | 18 | | -0.219600 | | 3 1 | 4 2 | 19 | | -0.221942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.035672 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.028304 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.052321 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.040015 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.035960 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | -0.029129 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.053612 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.031903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7503 % Double Excitation Contribution (+/-): 0.1003 % / 1.1494 % ||T1||/||T2|| : 8.8892 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 | 17 | | 0.248078 | | 3 1 | 3 2 | 18 | | 0.952536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.031162 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.054579 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.043961 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.041683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022358 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 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 0.2884786120 7.8499023480 2 0.6007300486 16.3466961584 3 0.6619863004 18.0135635631 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.988933491269691 @@ 4 2 -104.676682054707797 @@ 4 3 -104.615425802844470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4299 % Double Excitation Contribution : 6.5701 % ||T1||/||T2|| : 3.7710 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 | 7 | | 0.962243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.051880 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.053900 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.118207 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.085275 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.069124 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.134852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.193318 Printed all double excitations greater than 0.051265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2337 % Double Excitation Contribution : 99.7663 % ||T1||/||T2|| : 0.0484 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 | 7 | | -0.027220 | | 4 1 | 2 2 | 8 | | 0.038769 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.998686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.009669 Printed all double excitations greater than 0.199766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5126 % Double Excitation Contribution : 5.4874 % ||T1||/||T2|| : 4.1501 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 | 8 | | -0.965374 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 16 1 1 | 2 16 | 4728 | -0.075935 | | 4 1 1 1 | 4 16 1 1 | 4 16 | 4730 | -0.083661 | | 4 1 1 1 | 6 16 1 1 | 6 16 | 4732 | -0.052438 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.103179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194435 Printed all double excitations greater than 0.046850 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 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 0.2893005858 7.8722693921 2 0.6005193742 16.3409634160 3 0.6609958735 17.9866126746 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.988111517497572 @@ 4 2 -104.676892729121221 @@ 4 3 -104.616416229804173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7061 % Double Excitation Contribution (+/-): 0.1003 % / 1.1936 % ||T1||/||T2|| : 8.7342 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 | 7 | | 0.988088 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.047485 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.044859 | | 4 1 1 1 | 3 14 2 1 | 9 14 | (-) 4651 | -0.023375 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.031479 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.059693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0019 % Double Excitation Contribution (+/-): 0.0000 % / 99.9981 % ||T1||/||T2|| : 0.0043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.003032 | | 3 2 | 1 1 | 13 | | -0.003054 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | 0.999990 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000869 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8649 % Double Excitation Contribution (+/-): 0.0735 % / 1.0615 % ||T1||/||T2|| : 9.3328 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 | 8 | | -0.983742 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 16 1 1 | 1 16 | (-) 4727 | 0.023153 | | 4 1 1 1 | 2 16 1 1 | 2 16 | (-) 4728 | 0.037063 | | 4 1 1 1 | 4 16 1 1 | 4 16 | (-) 4730 | 0.034508 | | 4 1 1 1 | 6 16 1 1 | 6 16 | (-) 4732 | 0.027074 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.042053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021308 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -105.2774121032888388 Iter. 1: Coupled cluster CCSD energy : -105.2771724744208939 Iter. 2: Coupled cluster CCSD energy : -105.2823955616744769 Iter. 3: Coupled cluster CCSD energy : -105.2834206066084022 Iter. 4: Coupled cluster CCSD energy : -105.2833852784777520 Iter. 5: Coupled cluster CCSD energy : -105.2834733216667047 Iter. 6: Coupled cluster CCSD energy : -105.2834715027999266 Iter. 7: Coupled cluster CCSD energy : -105.2834750040089915 Iter. 8: Coupled cluster CCSD energy : -105.2834741160183825 Iter. 9: Coupled cluster CCSD energy : -105.2834746238962254 Iter. 10: Coupled cluster CCSD energy : -105.2834745462007078 Iter. 11: Coupled cluster CCSD energy : -105.2834748213641092 Iter. 12: Coupled cluster CCSD energy : -105.2834748861960890 Iter. 13: Coupled cluster CCSD energy : -105.2834748928794113 CCSD energy converged to within 0.10D-07 is -105.283474892879 Final 2-norm of the CC vector function: 4.18182534D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0155742795 Total RSTAR energy: -105.2774121033 Total CCSD energy: -105.2834748929 +--------------------------------------------+ ! 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: 8890 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 0.1513245671 4.1177509359 2 0.1716987202 4.6721598424 3 0.2107571536 5.7349938803 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.132150325774674 @@ 1 2 -105.111776172726593 @@ 1 3 -105.072717739325810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8900 % Double Excitation Contribution : 12.1100 % ||T1||/||T2|| : 2.6940 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 | 29 | | 0.875381 | | 1 1 | 4 2 | 32 | | 0.269725 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.075923 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.174338 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.174293 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.132292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.187499 Printed all double excitations greater than 0.069599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2926 % Double Excitation Contribution : 8.7074 % ||T1||/||T2|| : 3.2380 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 | 30 | | 0.808789 | | 1 1 | 3 2 | 31 | | 0.349757 | | 1 1 | 4 2 | 32 | | 0.328722 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.139255 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.101775 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.140174 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.085107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0476 % Double Excitation Contribution : 8.9524 % ||T1||/||T2|| : 3.1891 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 | 30 | | 0.441537 | | 1 1 | 3 2 | 31 | | -0.475440 | | 1 1 | 4 2 | 32 | | -0.633703 | | 1 1 | 7 2 | 35 | | 0.247982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.136853 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.068195 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.063677 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.142281 | | 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | -0.087242 | | 1 1 1 1 | 4 4 2 2 | 32 32 | 528 | -0.061308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.190838 Printed all double excitations greater than 0.059841 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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 0.0659594465 1.7948478411 2 0.1366760011 3.7191431776 3 0.2009717613 5.4687198113 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.217515446373596 @@ 1 2 -105.146798891801623 @@ 1 3 -105.082503131609784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5519 % Double Excitation Contribution (+/-): 0.0691 % / 0.3789 % ||T1||/||T2|| : 14.9057 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 | 30 | | 0.587885 | | 1 1 | 3 2 | 31 | | 0.494566 | | 1 1 | 4 2 | 32 | | 0.503582 | | 1 1 | 6 2 | 34 | | 0.226152 | | 1 1 | 7 2 | 35 | | -0.284284 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.013638 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.018390 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.019438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199551 Printed all double excitations greater than 0.013388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8402 % Double Excitation Contribution (+/-): 0.0641 % / 2.0957 % ||T1||/||T2|| : 6.7306 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 | 29 | | 0.879710 | | 1 1 | 3 2 | 31 | | -0.376925 | | 1 1 | 4 2 | 32 | | 0.212184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.074433 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.049513 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.064767 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.056026 | | 1 1 1 1 | 11 1 2 2 | 39 29 | (-) 770 | 0.030674 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.029434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5815 % Double Excitation Contribution (+/-): 0.0412 % / 3.3773 % ||T1||/||T2|| : 5.3153 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 | 30 | | 0.752289 | | 1 1 | 3 2 | 31 | | -0.400122 | | 1 1 | 4 2 | 32 | | -0.391543 | | 1 1 | 7 2 | 35 | | 0.239145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.046310 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.088903 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.110475 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.055141 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | -0.055327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196552 Printed all double excitations greater than 0.036979 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.1507016470 4.1008004173 2 0.2414058724 6.5689879453 3 0.2822755520 7.6811084980 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.132773245888473 @@ 2 2 -105.042069020445965 @@ 2 3 -105.001199340898978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7016 % Double Excitation Contribution : 13.2984 % ||T1||/||T2|| : 2.5534 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 | 16 | | 0.839868 | | 2 1 | 2 2 | 17 | | -0.394699 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.175971 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.105709 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.166600 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.126399 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.085513 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.082990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.186227 Printed all double excitations greater than 0.072934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5724 % Double Excitation Contribution : 13.4276 % ||T1||/||T2|| : 2.5392 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 | 16 | | 0.406502 | | 2 1 | 2 2 | 17 | | 0.805615 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.115108 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.076986 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.085432 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.161823 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.114688 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.166179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.186089 Printed all double excitations greater than 0.073287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1563 % Double Excitation Contribution : 12.8437 % ||T1||/||T2|| : 2.6050 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 | 17 | | 0.215950 | | 2 1 | 3 2 | 18 | | 0.904773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.178145 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.108844 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.164854 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.136397 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | -0.076021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.186715 Printed all double excitations greater than 0.071676 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.1423633172 3.8739029204 2 0.2313120415 6.2943208329 3 0.2778461168 7.5605774361 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.141111575727578 @@ 2 2 -105.052162851406663 @@ 2 3 -105.005628776058131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3450 % Double Excitation Contribution (+/-): 0.0483 % / 2.6066 % ||T1||/||T2|| : 6.0552 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 | 16 | | 0.836688 | | 2 1 | 2 2 | 17 | | -0.499825 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.077763 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.045471 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.072109 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.060075 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.035284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197327 Printed all double excitations greater than 0.032588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0810 % Double Excitation Contribution (+/-): 0.0426 % / 2.8764 % ||T1||/||T2|| : 5.7670 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 | 16 | | 0.491346 | | 2 1 | 2 2 | 17 | | 0.787842 | | 2 1 | 3 2 | 18 | | -0.239267 | | 2 1 | 4 2 | 19 | | -0.222085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.049411 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.058111 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.037408 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.059381 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.044753 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.067955 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.035870 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.055329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0950 % Double Excitation Contribution (+/-): 0.0545 % / 2.8505 % ||T1||/||T2|| : 5.7813 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 | 17 | | 0.281383 | | 2 1 | 3 2 | 18 | | 0.937103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.035498 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.086141 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.049187 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.082146 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.063006 | | 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | 0.035141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034088 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.1507016470 4.1008004173 2 0.2414058724 6.5689879453 3 0.2822755520 7.6811084980 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.132773245888473 @@ 3 2 -105.042069020445965 @@ 3 3 -105.001199340898950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7016 % Double Excitation Contribution : 13.2984 % ||T1||/||T2|| : 2.5534 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 | 16 | | 0.839868 | | 3 1 | 2 2 | 17 | | -0.394699 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.175971 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.105709 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.166600 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.126399 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.085513 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.082990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.186227 Printed all double excitations greater than 0.072934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5724 % Double Excitation Contribution : 13.4276 % ||T1||/||T2|| : 2.5392 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 | 16 | | 0.406502 | | 3 1 | 2 2 | 17 | | 0.805615 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.115108 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.076986 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.085432 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.161823 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.114688 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.166179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.186089 Printed all double excitations greater than 0.073287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1563 % Double Excitation Contribution : 12.8437 % ||T1||/||T2|| : 2.6050 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 | 17 | | 0.215950 | | 3 1 | 3 2 | 18 | | 0.904773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.178145 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.108844 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.164854 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.136397 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | -0.076021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.186715 Printed all double excitations greater than 0.071676 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.1423633172 3.8739029204 2 0.2313120415 6.2943208329 3 0.2778461168 7.5605774361 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.141111575727564 @@ 3 2 -105.052162851406678 @@ 3 3 -105.005628776058103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3450 % Double Excitation Contribution (+/-): 0.0483 % / 2.6066 % ||T1||/||T2|| : 6.0552 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 | 16 | | 0.836688 | | 3 1 | 2 2 | 17 | | -0.499825 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.077763 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.045471 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.072109 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.060075 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.035284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197327 Printed all double excitations greater than 0.032588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0810 % Double Excitation Contribution (+/-): 0.0426 % / 2.8764 % ||T1||/||T2|| : 5.7670 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 | 16 | | 0.491346 | | 3 1 | 2 2 | 17 | | 0.787842 | | 3 1 | 3 2 | 18 | | -0.239267 | | 3 1 | 4 2 | 19 | | -0.222085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.049411 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.058111 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.037408 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.059381 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.044753 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.067955 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.035870 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.055329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0950 % Double Excitation Contribution (+/-): 0.0545 % / 2.8505 % ||T1||/||T2|| : 5.7813 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 | 17 | | 0.281383 | | 3 1 | 3 2 | 18 | | 0.937103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.035498 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.086141 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.049187 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.082146 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.063006 | | 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | 0.035141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034088 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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 0.2830763978 7.7029006202 2 0.5151324796 14.0174678216 3 0.6010265662 16.3547648134 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.000398495120706 @@ 4 2 -104.768342413273430 @@ 4 3 -104.682448326672628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7009 % Double Excitation Contribution : 12.2991 % ||T1||/||T2|| : 2.6703 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 | 7 | | 0.932067 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.112061 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.176977 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.131177 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.075665 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.070654 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.183698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.187297 Printed all double excitations greater than 0.070140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7999 % Double Excitation Contribution : 96.2001 % ||T1||/||T2|| : 0.1987 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 | 7 | | -0.157073 | | 4 1 | 2 2 | 8 | | 0.108866 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.265189 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.320511 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.320512 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.355127 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.330039 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.354693 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.265450 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.278245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9061 Printed all single excitations greater than 0.038987 Printed all double excitations greater than 0.196163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2009 % Double Excitation Contribution : 92.7991 % ||T1||/||T2|| : 0.2786 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 | 7 | | 0.222866 | | 4 1 | 2 2 | 8 | | -0.134407 | | 4 1 | 3 2 | 9 | | 0.063435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.374824 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.323236 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.323232 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.415896 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | -0.256421 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.376546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8954 Printed all single excitations greater than 0.053669 Printed all double excitations greater than 0.192665 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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 0.2822296837 7.6798603593 2 0.5379105401 14.6372903766 3 0.5480771178 14.9139370296 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.001245209152785 @@ 4 2 -104.745564352802532 @@ 4 3 -104.735397775062282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9744 % Double Excitation Contribution (+/-): 0.0483 % / 2.9773 % ||T1||/||T2|| : 5.6614 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 | 7 | | 0.979538 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.055619 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.086809 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.068134 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.039021 | | 4 1 1 1 | 3 14 2 1 | 9 14 | (-) 4651 | -0.034931 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.035474 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.092331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0521 % Double Excitation Contribution (+/-): 0.1593 % / 99.7886 % ||T1||/||T2|| : 0.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.012443 | | 2 3 | 2 1 | 29 | | -0.009441 | | 3 2 | 1 1 | 13 | | -0.012443 | | 3 2 | 2 1 | 14 | | 0.009441 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.395525 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.445728 | | 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | -0.222600 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.445728 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.438077 | | 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.222600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.004565 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.2279 % Double Excitation Contribution (+/-): 0.4721 % / 66.2999 % ||T1||/||T2|| : 0.7054 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 | 7 | | 0.495808 | | 4 1 | 2 2 | 8 | | -0.293528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.433750 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.419770 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.361905 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.321726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.115287 Printed all double excitations greater than 0.163428 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -105.2834748928794113 Iter. 1: Coupled cluster CC3 energy : -105.2918198895497852 Iter. 2: Coupled cluster CC3 energy : -105.2915220680402655 Iter. 3: Coupled cluster CC3 energy : -105.2923919493927514 Iter. 4: Coupled cluster CC3 energy : -105.2924071353800315 Iter. 5: Coupled cluster CC3 energy : -105.2923609589854976 Iter. 6: Coupled cluster CC3 energy : -105.2923498560204081 Iter. 7: Coupled cluster CC3 energy : -105.2923506589115732 Iter. 8: Coupled cluster CC3 energy : -105.2923485736656346 Iter. 9: Coupled cluster CC3 energy : -105.2923486197302623 Iter. 10: Coupled cluster CC3 energy : -105.2923478867662794 Iter. 11: Coupled cluster CC3 energy : -105.2923477388318219 Iter. 12: Coupled cluster CC3 energy : -105.2923477264637029 Iter. 13: Coupled cluster CC3 energy : -105.2923477025166363 Iter. 14: Coupled cluster CC3 energy : -105.2923476967455656 CC3 energy converged to within 0.10D-07 is -105.292347696746 Final 2-norm of the CC vector function: 1.10262512D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.0155742795 Total RSTAR energy: -105.2834748929 Total CC3 energy: -105.2923476967 +--------------------------------------------+ ! 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: 8890 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= 0.210757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1434876498 3.9044975684 2 0.1629760520 4.4348039684 3 0.2051133774 5.5814189197 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.148860046934672 @@ 1 2 -105.129371644729048 @@ 1 3 -105.087234319320814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6763 % Double Excitation Contribution : 16.3237 % ||T1||/||T2|| : 2.2641 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 | 29 | | 0.853964 | | 1 1 | 4 2 | 32 | | 0.259608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.089216 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.206271 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.210550 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.147288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.182950 Printed all double excitations greater than 0.080805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8761 % Double Excitation Contribution : 12.1239 % ||T1||/||T2|| : 2.6922 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 | 30 | | 0.804663 | | 1 1 | 3 2 | 31 | | 0.340350 | | 1 1 | 4 2 | 32 | | 0.296402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.170301 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.134737 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.178736 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.103469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.187484 Printed all double excitations greater than 0.069639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0655 % Double Excitation Contribution : 10.9345 % ||T1||/||T2|| : 2.8540 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 | 30 | | 0.375448 | | 1 1 | 3 2 | 31 | | -0.492961 | | 1 1 | 4 2 | 32 | | -0.645244 | | 1 1 | 7 2 | 35 | | 0.249314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.149677 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.071360 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.066978 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.153913 | | 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | -0.097633 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | -0.068094 | | 1 1 1 1 | 4 4 2 2 | 32 32 | 528 | -0.074871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.188749 Printed all double excitations greater than 0.066135 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= 0.205113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143498 3.904790 2 0.162995 4.435332 3 0.205122 5.581653 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.087225717355963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6764 % Double Excitation Contribution : 16.3236 % ||T1||/||T2|| : 2.2641 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 | 29 | | 0.853966 | | 1 1 | 4 2 | 32 | | 0.259606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.089215 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.206272 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.210549 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.147286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.182950 Printed all double excitations greater than 0.080805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8779 % Double Excitation Contribution : 12.1221 % ||T1||/||T2|| : 2.6925 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 | 30 | | 0.804692 | | 1 1 | 3 2 | 31 | | 0.340337 | | 1 1 | 4 2 | 32 | | 0.296400 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.170276 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.134737 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.178719 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.103464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.187486 Printed all double excitations greater than 0.069634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0663 % Double Excitation Contribution : 10.9337 % ||T1||/||T2|| : 2.8541 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 | 30 | | 0.375415 | | 1 1 | 3 2 | 31 | | -0.492972 | | 1 1 | 4 2 | 32 | | -0.645257 | | 1 1 | 7 2 | 35 | | 0.249318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.149663 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.071355 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.066965 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.153907 | | 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | -0.097631 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | -0.068097 | | 1 1 1 1 | 4 4 2 2 | 32 32 | 528 | -0.074872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.188750 Printed all double excitations greater than 0.066132 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= 0.162995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143600 3.907546 2 0.163136 4.439165 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= 0.163136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143599 3.907539 2 0.163136 4.439155 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.129211763373846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7220 % Double Excitation Contribution : 16.2780 % ||T1||/||T2|| : 2.2679 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 | 29 | | 0.854254 | | 1 1 | 4 2 | 32 | | 0.259533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.088985 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.205918 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.210161 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.147144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.182999 Printed all double excitations greater than 0.080692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9055 % Double Excitation Contribution : 12.0945 % ||T1||/||T2|| : 2.6960 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 | 30 | | 0.805044 | | 1 1 | 3 2 | 31 | | 0.340056 | | 1 1 | 4 2 | 32 | | 0.296453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.170091 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.134503 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.178419 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.103346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.187516 Printed all double excitations greater than 0.069554 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143646 3.908796 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.148702067701521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7395 % Double Excitation Contribution : 16.2605 % ||T1||/||T2|| : 2.2693 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 | 29 | | 0.854355 | | 1 1 | 4 2 | 32 | | 0.259530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.088890 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.205782 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.210042 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.147078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.183019 Printed all double excitations greater than 0.080649 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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= 0.200972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0670021288 1.8232206707 2 0.1321547233 3.5961129496 3 0.1941405273 5.2828324788 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.225345567907581 @@ 1 2 -105.160192973491888 @@ 1 3 -105.098207169456614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4555 % Double Excitation Contribution (+/-): 0.0769 % / 0.4676 % ||T1||/||T2|| : 13.5145 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 | 30 | | 0.587341 | | 1 1 | 3 2 | 31 | | 0.501012 | | 1 1 | 4 2 | 32 | | 0.500027 | | 1 1 | 6 2 | 34 | | 0.222562 | | 1 1 | 7 2 | 35 | | -0.285776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.016111 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.016456 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.015769 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.020060 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.023450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8740 % Double Excitation Contribution (+/-): 0.0713 % / 3.0547 % ||T1||/||T2|| : 5.5668 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 | 29 | | 0.881296 | | 1 1 | 3 2 | 31 | | -0.359069 | | 1 1 | 4 2 | 32 | | 0.217256 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.091841 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.061791 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.080923 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.064806 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.037449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2165 % Double Excitation Contribution (+/-): 0.0450 % / 4.7385 % ||T1||/||T2|| : 4.4615 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 | 30 | | 0.744247 | | 1 1 | 3 2 | 31 | | -0.404708 | | 1 1 | 4 2 | 32 | | -0.390733 | | 1 1 | 7 2 | 35 | | 0.238919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.053669 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.106909 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.134620 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.061485 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | -0.068566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195158 Printed all double excitations greater than 0.043742 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= 0.194141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067006 1.823315 2 0.132157 3.596177 3 0.194143 5.282907 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.098204431009648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4554 % Double Excitation Contribution (+/-): 0.0769 % / 0.4676 % ||T1||/||T2|| : 13.5144 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 | 30 | | 0.587350 | | 1 1 | 3 2 | 31 | | 0.501008 | | 1 1 | 4 2 | 32 | | 0.500021 | | 1 1 | 6 2 | 34 | | 0.222563 | | 1 1 | 7 2 | 35 | | -0.285773 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.016112 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.016456 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.015771 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.020060 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.023450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8740 % Double Excitation Contribution (+/-): 0.0713 % / 3.0547 % ||T1||/||T2|| : 5.5668 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 | 29 | | 0.881298 | | 1 1 | 3 2 | 31 | | -0.359058 | | 1 1 | 4 2 | 32 | | 0.217267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.091841 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.061791 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.080923 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.064806 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.037448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2165 % Double Excitation Contribution (+/-): 0.0450 % / 4.7385 % ||T1||/||T2|| : 4.4615 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 | 30 | | 0.744237 | | 1 1 | 3 2 | 31 | | -0.404716 | | 1 1 | 4 2 | 32 | | -0.390741 | | 1 1 | 7 2 | 35 | | 0.238924 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.053669 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.106909 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.134620 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.061485 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | -0.068566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195158 Printed all double excitations greater than 0.043742 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= 0.132157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067058 1.824740 2 0.132258 3.598932 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= 0.132258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067058 1.824738 2 0.132258 3.598931 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.160089421738817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4571 % Double Excitation Contribution (+/-): 0.0768 % / 0.4661 % ||T1||/||T2|| : 13.5353 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 | 30 | | 0.587410 | | 1 1 | 3 2 | 31 | | 0.500975 | | 1 1 | 4 2 | 32 | | 0.500014 | | 1 1 | 6 2 | 34 | | 0.222550 | | 1 1 | 7 2 | 35 | | -0.285726 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.016039 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.016394 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.015733 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.020028 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.023401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8887 % Double Excitation Contribution (+/-): 0.0710 % / 3.0403 % ||T1||/||T2|| : 5.5804 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 | 29 | | 0.881343 | | 1 1 | 3 2 | 31 | | -0.359165 | | 1 1 | 4 2 | 32 | | 0.217246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.091578 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.061659 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.080686 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.064687 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.037348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.035278 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067108 1.826111 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.225239347028790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4585 % Double Excitation Contribution (+/-): 0.0766 % / 0.4649 % ||T1||/||T2|| : 13.5523 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 | 30 | | 0.587472 | | 1 1 | 3 2 | 31 | | 0.500986 | | 1 1 | 4 2 | 32 | | 0.499983 | | 1 1 | 6 2 | 34 | | 0.222553 | | 1 1 | 7 2 | 35 | | -0.285665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.015993 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.016356 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.015708 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.019997 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.023351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014718 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.282276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1428613392 3.8874547905 2 0.2337350536 6.3602543481 3 0.2749065762 7.4805884670 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.149486357517759 @@ 2 2 -105.058612643101128 @@ 2 3 -105.017441120538805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2377 % Double Excitation Contribution : 17.7623 % ||T1||/||T2|| : 2.1517 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 | 16 | | 0.815745 | | 2 1 | 2 2 | 17 | | -0.388440 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.205082 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.123922 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.197880 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.139899 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | -0.087584 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.101038 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.098628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.181370 Printed all double excitations greater than 0.084291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0287 % Double Excitation Contribution : 17.9713 % ||T1||/||T2|| : 2.1365 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 | 16 | | 0.401981 | | 2 1 | 2 2 | 17 | | 0.778364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.126757 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.092154 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.100719 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.089434 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.189332 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.134042 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.195251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.181139 Printed all double excitations greater than 0.084785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1136 % Double Excitation Contribution : 16.8864 % ||T1||/||T2|| : 2.2185 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 | 17 | | 0.237473 | | 2 1 | 3 2 | 18 | | 0.876756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.207081 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.126230 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.194923 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.148547 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | -0.090093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.182333 Printed all double excitations greater than 0.082186 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= 0.274907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142876 3.887864 2 0.233749 6.360642 3 0.274921 7.480994 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.017426220388586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2378 % Double Excitation Contribution : 17.7622 % ||T1||/||T2|| : 2.1517 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 | 16 | | 0.815751 | | 2 1 | 2 2 | 17 | | -0.388429 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.205083 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.123923 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.197881 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.139900 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | -0.087585 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.101035 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.098625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.181370 Printed all double excitations greater than 0.084290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0287 % Double Excitation Contribution : 17.9713 % ||T1||/||T2|| : 2.1364 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 | 16 | | 0.401967 | | 2 1 | 2 2 | 17 | | 0.778372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.126758 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.092154 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.100716 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.089431 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.189334 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.134043 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.195253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.181139 Printed all double excitations greater than 0.084785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1135 % Double Excitation Contribution : 16.8865 % ||T1||/||T2|| : 2.2185 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 | 17 | | 0.237455 | | 2 1 | 3 2 | 18 | | 0.876760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.207082 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.126232 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.194924 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.148547 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | -0.090094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.182333 Printed all double excitations greater than 0.082186 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= 0.233749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142968 3.890365 2 0.233836 6.363011 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.058511350856719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2855 % Double Excitation Contribution : 17.7145 % ||T1||/||T2|| : 2.1553 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 | 16 | | 0.816020 | | 2 1 | 2 2 | 17 | | -0.388472 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.204752 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.123843 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.197553 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.139761 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | -0.087530 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.100847 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.098470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.181423 Printed all double excitations greater than 0.084177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0743 % Double Excitation Contribution : 17.9257 % ||T1||/||T2|| : 2.1398 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 | 16 | | 0.402009 | | 2 1 | 2 2 | 17 | | 0.778625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.126660 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.092081 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.100518 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.089222 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.189055 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.133934 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.194952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.181190 Printed all double excitations greater than 0.084677 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143165 3.895730 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143165 3.895720 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.149182609828955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3797 % Double Excitation Contribution : 17.6203 % ||T1||/||T2|| : 2.1622 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 | 16 | | 0.816550 | | 2 1 | 2 2 | 17 | | -0.388559 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.204143 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | 0.123632 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.196887 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.139509 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | -0.087313 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.100530 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.098142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.181527 Printed all double excitations greater than 0.083953 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.277846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1367769099 3.7218890451 2 0.2254340164 6.1343716332 3 0.2718461635 7.3973104003 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.155570786891388 @@ 2 2 -105.066913680386023 @@ 2 3 -105.020501533270306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1606 % Double Excitation Contribution (+/-): 0.0526 % / 3.7868 % ||T1||/||T2|| : 5.0046 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 | 16 | | 0.837523 | | 2 1 | 2 2 | 17 | | -0.488072 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.095375 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.056135 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.090222 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.068989 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.040375 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.044030 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | 0.039921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196123 Printed all double excitations greater than 0.039189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9311 % Double Excitation Contribution (+/-): 0.0465 % / 4.0224 % ||T1||/||T2|| : 4.8556 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 | 16 | | 0.468326 | | 2 1 | 2 2 | 17 | | 0.796097 | | 2 1 | 3 2 | 18 | | -0.236408 | | 2 1 | 4 2 | 19 | | -0.219704 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.057107 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.067410 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.043760 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.070314 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.048964 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.082947 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.044582 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.069840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8183 % Double Excitation Contribution (+/-): 0.0613 % / 4.1204 % ||T1||/||T2|| : 4.7868 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 | 17 | | 0.288494 | | 2 1 | 3 2 | 18 | | 0.928909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.043451 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.105196 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.060656 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.102154 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.071918 | | 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | 0.044322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195774 Printed all double excitations greater than 0.040898 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= 0.271846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136779 3.721938 2 0.225436 6.134422 3 0.271848 7.397370 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.020499325118379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1605 % Double Excitation Contribution (+/-): 0.0526 % / 3.7868 % ||T1||/||T2|| : 5.0045 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 | 16 | | 0.837528 | | 2 1 | 2 2 | 17 | | -0.488064 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.095376 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.056135 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.090223 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.068989 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.040375 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.044029 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | 0.039920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196123 Printed all double excitations greater than 0.039189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9311 % Double Excitation Contribution (+/-): 0.0465 % / 4.0223 % ||T1||/||T2|| : 4.8556 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 | 16 | | 0.468315 | | 2 1 | 2 2 | 17 | | 0.796102 | | 2 1 | 3 2 | 18 | | -0.236414 | | 2 1 | 4 2 | 19 | | -0.219706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.057107 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.067409 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.043759 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.070312 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.048963 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.082947 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.044582 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.069841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8183 % Double Excitation Contribution (+/-): 0.0613 % / 4.1204 % ||T1||/||T2|| : 4.7868 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 | 17 | | 0.288493 | | 2 1 | 3 2 | 18 | | 0.928909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.043451 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.105196 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.060656 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.102154 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.071918 | | 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | 0.044322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195774 Printed all double excitations greater than 0.040898 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= 0.225436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136854 3.723997 2 0.225513 6.136526 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.066834524347641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1712 % Double Excitation Contribution (+/-): 0.0524 % / 3.7765 % ||T1||/||T2|| : 5.0117 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 | 16 | | 0.837527 | | 2 1 | 2 2 | 17 | | -0.488165 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.095186 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.056112 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.090080 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.068907 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.040366 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.043979 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | 0.039869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9412 % Double Excitation Contribution (+/-): 0.0463 % / 4.0126 % ||T1||/||T2|| : 4.8618 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 | 16 | | 0.468527 | | 2 1 | 2 2 | 17 | | 0.796055 | | 2 1 | 3 2 | 18 | | -0.236406 | | 2 1 | 4 2 | 19 | | -0.219663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.057048 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.067286 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.043736 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.070209 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.048920 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.082813 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.044566 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.069756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195899 Printed all double excitations greater than 0.040293 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137007 3.728152 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137007 3.728150 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.155340697805116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1981 % Double Excitation Contribution (+/-): 0.0522 % / 3.7497 % ||T1||/||T2|| : 5.0302 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 | 16 | | 0.837632 | | 2 1 | 2 2 | 17 | | -0.488232 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.094823 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | -0.055993 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.089655 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.068729 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | 0.040249 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.043756 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | 0.039676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196161 Printed all double excitations greater than 0.038997 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.282276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1428613392 3.8874547905 2 0.2337350536 6.3602543481 3 0.2749065762 7.4805884670 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.149486357517759 @@ 3 2 -105.058612643101128 @@ 3 3 -105.017441120538777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2377 % Double Excitation Contribution : 17.7623 % ||T1||/||T2|| : 2.1517 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 | 16 | | 0.815745 | | 3 1 | 2 2 | 17 | | -0.388440 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.205082 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.123922 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.197880 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.139899 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | -0.087584 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.101038 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.098628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.181370 Printed all double excitations greater than 0.084291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0287 % Double Excitation Contribution : 17.9713 % ||T1||/||T2|| : 2.1365 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 | 16 | | 0.401981 | | 3 1 | 2 2 | 17 | | 0.778364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.126757 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.092154 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.100719 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.089434 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.189332 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.134042 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.195251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.181139 Printed all double excitations greater than 0.084785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1136 % Double Excitation Contribution : 16.8864 % ||T1||/||T2|| : 2.2185 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 | 17 | | 0.237473 | | 3 1 | 3 2 | 18 | | 0.876756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.207081 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.126230 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.194923 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.148547 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | -0.090093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.182333 Printed all double excitations greater than 0.082186 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= 0.274907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142876 3.887864 2 0.233749 6.360642 3 0.274921 7.480994 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.017426220388558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2378 % Double Excitation Contribution : 17.7622 % ||T1||/||T2|| : 2.1517 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 | 16 | | 0.815751 | | 3 1 | 2 2 | 17 | | -0.388429 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.205083 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.123923 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.197881 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.139900 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | -0.087585 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.101035 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.098625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.181370 Printed all double excitations greater than 0.084290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0287 % Double Excitation Contribution : 17.9713 % ||T1||/||T2|| : 2.1364 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 | 16 | | 0.401967 | | 3 1 | 2 2 | 17 | | 0.778372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.126758 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.092154 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.100716 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.089431 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.189334 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.134043 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.195253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.181139 Printed all double excitations greater than 0.084785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1135 % Double Excitation Contribution : 16.8865 % ||T1||/||T2|| : 2.2185 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 | 17 | | 0.237455 | | 3 1 | 3 2 | 18 | | 0.876760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.207082 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | 0.126232 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.194924 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.148547 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | -0.090094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.182333 Printed all double excitations greater than 0.082186 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= 0.233749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142968 3.890365 2 0.233836 6.363011 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.058511350856733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2855 % Double Excitation Contribution : 17.7145 % ||T1||/||T2|| : 2.1553 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 | 16 | | 0.816020 | | 3 1 | 2 2 | 17 | | -0.388472 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.204752 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.123843 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.197553 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.139761 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | -0.087530 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.100847 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.098470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.181423 Printed all double excitations greater than 0.084177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0743 % Double Excitation Contribution : 17.9257 % ||T1||/||T2|| : 2.1398 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 | 16 | | 0.402009 | | 3 1 | 2 2 | 17 | | 0.778625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.126660 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | -0.092081 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.100518 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.089222 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.189055 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.133934 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.194952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.181190 Printed all double excitations greater than 0.084677 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143165 3.895730 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143165 3.895720 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.149182609828955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3797 % Double Excitation Contribution : 17.6203 % ||T1||/||T2|| : 2.1622 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 | 16 | | 0.816550 | | 3 1 | 2 2 | 17 | | -0.388559 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.204143 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | 0.123632 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.196887 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.139509 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | -0.087313 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.100530 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.098142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.181527 Printed all double excitations greater than 0.083953 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.277846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1367769099 3.7218890451 2 0.2254340164 6.1343716332 3 0.2718461635 7.3973104003 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.155570786891388 @@ 3 2 -105.066913680386023 @@ 3 3 -105.020501533270249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1606 % Double Excitation Contribution (+/-): 0.0526 % / 3.7868 % ||T1||/||T2|| : 5.0046 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 | 16 | | 0.837523 | | 3 1 | 2 2 | 17 | | -0.488072 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.095375 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.056135 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.090222 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.068989 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.040375 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.044030 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | 0.039921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196123 Printed all double excitations greater than 0.039189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9311 % Double Excitation Contribution (+/-): 0.0465 % / 4.0224 % ||T1||/||T2|| : 4.8556 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 | 16 | | 0.468326 | | 3 1 | 2 2 | 17 | | 0.796097 | | 3 1 | 3 2 | 18 | | -0.236408 | | 3 1 | 4 2 | 19 | | -0.219704 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.057107 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.067410 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.043760 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.070314 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.048964 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.082947 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.044582 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.069840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8183 % Double Excitation Contribution (+/-): 0.0613 % / 4.1204 % ||T1||/||T2|| : 4.7868 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 | 17 | | 0.288494 | | 3 1 | 3 2 | 18 | | 0.928909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.043451 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.105196 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.060656 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.102154 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.071918 | | 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | 0.044322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195774 Printed all double excitations greater than 0.040898 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= 0.271846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136779 3.721938 2 0.225436 6.134422 3 0.271848 7.397370 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.020499325118337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1605 % Double Excitation Contribution (+/-): 0.0526 % / 3.7868 % ||T1||/||T2|| : 5.0045 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 | 16 | | 0.837528 | | 3 1 | 2 2 | 17 | | -0.488064 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.095376 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.056135 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.090223 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.068989 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.040375 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.044029 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | 0.039920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196123 Printed all double excitations greater than 0.039189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9311 % Double Excitation Contribution (+/-): 0.0465 % / 4.0223 % ||T1||/||T2|| : 4.8556 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 | 16 | | 0.468315 | | 3 1 | 2 2 | 17 | | 0.796102 | | 3 1 | 3 2 | 18 | | -0.236414 | | 3 1 | 4 2 | 19 | | -0.219706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.057107 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.067409 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.043759 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.070312 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.048963 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.082947 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.044582 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.069841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8183 % Double Excitation Contribution (+/-): 0.0613 % / 4.1204 % ||T1||/||T2|| : 4.7868 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 | 17 | | 0.288493 | | 3 1 | 3 2 | 18 | | 0.928909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | -0.043451 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.105196 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | -0.060656 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.102154 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.071918 | | 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | 0.044322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195774 Printed all double excitations greater than 0.040898 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= 0.225436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136854 3.723997 2 0.225513 6.136526 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.066834524347641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1712 % Double Excitation Contribution (+/-): 0.0524 % / 3.7765 % ||T1||/||T2|| : 5.0117 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 | 16 | | 0.837527 | | 3 1 | 2 2 | 17 | | -0.488165 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.095186 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.056112 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.090080 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.068907 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.040366 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.043979 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | 0.039869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9412 % Double Excitation Contribution (+/-): 0.0463 % / 4.0126 % ||T1||/||T2|| : 4.8618 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 | 16 | | 0.468527 | | 3 1 | 2 2 | 17 | | 0.796055 | | 3 1 | 3 2 | 18 | | -0.236406 | | 3 1 | 4 2 | 19 | | -0.219663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.057048 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.067286 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.043736 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.070209 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.048920 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.082813 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.044566 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.069756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195899 Printed all double excitations greater than 0.040293 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137007 3.728152 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137007 3.728150 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.155340697805116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1981 % Double Excitation Contribution (+/-): 0.0522 % / 3.7497 % ||T1||/||T2|| : 5.0302 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 | 16 | | 0.837632 | | 3 1 | 2 2 | 17 | | -0.488232 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.094823 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | -0.055993 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.089655 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.068729 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | 0.040249 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.043756 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | 0.039676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196161 Printed all double excitations greater than 0.038997 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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= 0.601027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2752512576 7.4899677256 2 0.4612738082 12.5518988205 3 0.5490201813 14.9395990932 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.017096439115846 @@ 4 2 -104.831073888561690 @@ 4 3 -104.743327515413512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3633 % Double Excitation Contribution : 16.6367 % ||T1||/||T2|| : 2.2385 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 | 7 | | 0.908597 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.131656 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.211084 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.146980 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.091984 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.084825 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.217442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.182607 Printed all double excitations greater than 0.081576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7744 % Double Excitation Contribution : 96.2256 % ||T1||/||T2|| : 0.1981 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 | 7 | | -0.175495 | | 4 1 | 2 2 | 8 | | 0.075312 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.323692 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.366577 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.366577 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.375803 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.278148 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.311713 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.213203 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.241731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9109 Printed all single excitations greater than 0.038856 Printed all double excitations greater than 0.196189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2311 % Double Excitation Contribution : 91.7689 % ||T1||/||T2|| : 0.2995 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 | 7 | | 0.268079 | | 4 1 | 2 2 | 8 | | -0.098051 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.404815 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.290871 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.290868 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.452793 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | -0.262314 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.381743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9133 Printed all single excitations greater than 0.057380 Printed all double excitations greater than 0.191592 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= 0.549020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275376 7.493354 2 0.462335 12.580778 3 0.550027 14.966998 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= 0.550027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275373 7.493292 2 0.462315 12.580233 3 0.550008 14.966483 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.742339559120850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4213 % Double Excitation Contribution : 16.5787 % ||T1||/||T2|| : 2.2432 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 | 7 | | 0.908917 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.131540 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.210678 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.146802 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.091884 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.084534 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.216991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.182671 Printed all double excitations greater than 0.081434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8094 % Double Excitation Contribution : 96.1906 % ||T1||/||T2|| : 0.1990 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 | 7 | | -0.176228 | | 4 1 | 2 2 | 8 | | 0.075905 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.321708 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.365295 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.365295 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.375578 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.279556 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.312875 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.214800 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.242442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9106 Printed all single excitations greater than 0.039035 Printed all double excitations greater than 0.196154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2356 % Double Excitation Contribution : 91.7644 % ||T1||/||T2|| : 0.2996 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 | 7 | | 0.267980 | | 4 1 | 2 2 | 8 | | -0.098335 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.403781 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.292210 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.292208 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.451617 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | -0.262268 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.381949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9132 Printed all single excitations greater than 0.057396 Printed all double excitations greater than 0.191587 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= 0.462315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275576 7.498814 2 0.463999 12.626058 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= 0.463999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275573 7.498720 2 0.463968 12.625217 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.828379478174369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5138 % Double Excitation Contribution : 16.4862 % ||T1||/||T2|| : 2.2507 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 | 7 | | 0.909429 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.131370 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.210007 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.146507 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.091713 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.084077 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.216292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.182772 Printed all double excitations greater than 0.081206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8660 % Double Excitation Contribution : 96.1340 % ||T1||/||T2|| : 0.2005 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 | 7 | | -0.177324 | | 4 1 | 2 2 | 8 | | 0.077005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.318565 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.363228 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.363228 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.375313 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.281722 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.314818 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.217309 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.243508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9103 Printed all single excitations greater than 0.039324 Printed all double excitations greater than 0.196096 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275980 7.509789 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275979 7.509768 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.016368782598164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6890 % Double Excitation Contribution : 16.3110 % ||T1||/||T2|| : 2.2651 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 | 7 | | 0.910397 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.131070 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.208744 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.145934 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.091395 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.083184 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.214963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.182963 Printed all double excitations greater than 0.080774 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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= 0.548077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2755785801 7.4988746223 2 0.4772836306 12.9875482494 3 0.5075514057 13.8111763077 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.016769116675775 @@ 4 2 -104.815064066146036 @@ 4 3 -104.784796291014132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6100 % Double Excitation Contribution (+/-): 0.0543 % / 4.3357 % ||T1||/||T2|| : 4.6668 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 | 7 | | 0.972710 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.068281 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.108349 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.078191 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.048882 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.044094 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.113382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0416 % Double Excitation Contribution (+/-): 0.1178 % / 99.8405 % ||T1||/||T2|| : 0.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.011141 | | 2 3 | 2 1 | 29 | | -0.008483 | | 3 2 | 1 1 | 13 | | -0.011141 | | 3 2 | 2 1 | 14 | | 0.008483 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.428507 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.457700 | | 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | -0.211659 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.457700 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.426681 | | 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.211659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.004082 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3539 % Double Excitation Contribution (+/-): 0.4886 % / 58.1575 % ||T1||/||T2|| : 0.8397 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 | 7 | | 0.604388 | | 4 1 | 2 2 | 8 | | -0.219236 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.417310 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.392098 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.338808 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.285904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.128614 Printed all double excitations greater than 0.153161 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= 0.507551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275658 7.501039 2 0.478255 13.013980 3 0.508026 13.824078 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= 0.508026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275658 7.501024 2 0.478244 13.013676 3 0.508020 13.823936 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.784327386948519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6245 % Double Excitation Contribution (+/-): 0.0541 % / 4.3214 % ||T1||/||T2|| : 4.6749 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 | 7 | | 0.972782 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.068185 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.108143 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.078098 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.048805 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.043980 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.113172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0417 % Double Excitation Contribution (+/-): 0.1189 % / 99.8395 % ||T1||/||T2|| : 0.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.011142 | | 2 3 | 2 1 | 29 | | -0.008489 | | 3 2 | 1 1 | 13 | | -0.011142 | | 3 2 | 2 1 | 14 | | 0.008489 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.427528 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.457442 | | 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | -0.212017 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.457442 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.427088 | | 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.212017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.004083 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3020 % Double Excitation Contribution (+/-): 0.4888 % / 58.2092 % ||T1||/||T2|| : 0.8388 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 | 7 | | 0.603740 | | 4 1 | 2 2 | 8 | | -0.219836 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.417162 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.392333 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.339164 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.286163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.128533 Printed all double excitations greater than 0.153229 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= 0.478244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275710 7.502461 2 0.478936 13.032502 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= 0.478936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275710 7.502457 2 0.478920 13.032069 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.813427940678110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6334 % Double Excitation Contribution (+/-): 0.0539 % / 4.3127 % ||T1||/||T2|| : 4.6799 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 | 7 | | 0.972831 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.068173 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.108011 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.078042 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.048812 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.043872 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.113014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195585 Printed all double excitations greater than 0.041793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0415 % Double Excitation Contribution (+/-): 0.1197 % / 99.8388 % ||T1||/||T2|| : 0.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.011114 | | 2 3 | 2 1 | 29 | | -0.008476 | | 3 2 | 1 1 | 13 | | -0.011114 | | 3 2 | 2 1 | 14 | | 0.008476 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.426834 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.457265 | | 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | -0.212262 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.457265 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.427398 | | 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.212262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.004075 Printed all double excitations greater than 0.199958 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276096 7.512955 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276096 7.512952 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.016251793558084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7035 % Double Excitation Contribution (+/-): 0.0533 % / 4.2432 % ||T1||/||T2|| : 4.7196 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 | 7 | | 0.973189 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.067817 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.106942 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.077585 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.048508 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.043237 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.111973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041456 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.0155742795 Total MP2 energy: -105.2707569521 Total CC2 energy: -105.2774121033 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1535246 | 4.17762 | 33694.764 | 92.89 | | ^1A1 | 2 | 0.1734710 | 4.72039 | 38072.485 | 96.05 | | ^1A1 | 3 | 0.2134275 | 5.80766 | 46841.931 | 94.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0652025 | 1.77425 | 14310.303 | 99.65 | | ^3A1 | 2 | 0.1385849 | 3.77109 | 30415.870 | 98.85 | | ^3A1 | 3 | 0.2065761 | 5.62122 | 45338.203 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1551557 | 4.22200 | 34052.738 | 92.58 | | ^1B1 | 2 | 0.2464418 | 6.70602 | 54087.725 | 92.92 | | ^1B1 | 3 | 0.2886912 | 7.85569 | 63360.384 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1462724 | 3.98027 | 32103.072 | 98.70 | | ^3B1 | 2 | 0.2335316 | 6.35472 | 51254.255 | 98.33 | | ^3B1 | 3 | 0.2838893 | 7.72502 | 62306.489 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1551557 | 4.22200 | 34052.738 | 92.58 | | ^1B2 | 2 | 0.2464418 | 6.70602 | 54087.725 | 92.92 | | ^1B2 | 3 | 0.2886912 | 7.85569 | 63360.384 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1462724 | 3.98027 | 32103.072 | 98.70 | | ^3B2 | 2 | 0.2335316 | 6.35472 | 51254.255 | 98.33 | | ^3B2 | 3 | 0.2838893 | 7.72502 | 62306.489 | 98.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2884786 | 7.84990 | 63313.736 | 93.43 | | ^1A2 | 2 | 0.6007300 | 16.34670 | 131845.005 | 0.23 | | ^1A2 | 3 | 0.6619863 | 18.01356 | 145289.198 | 94.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2893006 | 7.87227 | 63494.139 | 98.71 | | ^3A2 | 2 | 0.6005194 | 16.34096 | 131798.767 | 0.00 | | ^3A2 | 3 | 0.6609959 | 17.98661 | 145071.824 | 98.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.1238874603 2 ^1A1 -105.1039410962 3 ^1A1 -105.0639845605 1 ^3A1 -105.2122095625 2 ^3A1 -105.1388272017 3 ^3A1 -105.0708360488 1 ^1B1 -105.1222564131 2 ^1B1 -105.0309702925 3 ^1B1 -104.9887209506 1 ^3B1 -105.1311397426 2 ^3B1 -105.0438805336 3 ^3B1 -104.9935228473 1 ^1B2 -105.1222564131 2 ^1B2 -105.0309702925 3 ^1B2 -104.9887209506 1 ^3B2 -105.1311397426 2 ^3B2 -105.0438805336 3 ^3B2 -104.9935228473 1 ^1A2 -104.9889334913 2 ^1A2 -104.6766820547 3 ^1A2 -104.6154258028 1 ^3A2 -104.9881115175 2 ^3A2 -104.6768927291 3 ^3A2 -104.6164162298 Total SCF energy: -105.0155742795 Total RSTAR energy: -105.2774121033 Total CCSD energy: -105.2834748929 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1513246 | 4.11775 | 33211.903 | 87.89 | | ^1A1 | 2 | 0.1716987 | 4.67216 | 37683.513 | 91.29 | | ^1A1 | 3 | 0.2107572 | 5.73499 | 46255.848 | 91.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0659594 | 1.79485 | 14476.425 | 99.55 | | ^3A1 | 2 | 0.1366760 | 3.71914 | 29996.915 | 97.84 | | ^3A1 | 3 | 0.2009718 | 5.46872 | 44108.203 | 96.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1507016 | 4.10080 | 33075.188 | 86.70 | | ^1B1 | 2 | 0.2414059 | 6.56899 | 52982.464 | 86.57 | | ^1B1 | 3 | 0.2822756 | 7.68111 | 61952.322 | 87.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1423633 | 3.87390 | 31245.136 | 97.35 | | ^3B1 | 2 | 0.2313120 | 6.29432 | 50767.125 | 97.08 | | ^3B1 | 3 | 0.2778461 | 7.56058 | 60980.174 | 97.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1507016 | 4.10080 | 33075.188 | 86.70 | | ^1B2 | 2 | 0.2414059 | 6.56899 | 52982.464 | 86.57 | | ^1B2 | 3 | 0.2822756 | 7.68111 | 61952.322 | 87.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1423633 | 3.87390 | 31245.136 | 97.35 | | ^3B2 | 2 | 0.2313120 | 6.29432 | 50767.125 | 97.08 | | ^3B2 | 3 | 0.2778461 | 7.56058 | 60980.174 | 97.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2830764 | 7.70290 | 62128.087 | 87.70 | | ^1A2 | 2 | 0.5151325 | 14.01747 | 113058.510 | 3.80 | | ^1A2 | 3 | 0.6010266 | 16.35476 | 131910.083 | 7.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2822297 | 7.67986 | 61942.255 | 96.97 | | ^3A2 | 2 | 0.5379105 | 14.63729 | 118057.716 | 0.05 | | ^3A2 | 3 | 0.5480771 | 14.91394 | 120289.022 | 33.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.1321503258 2 ^1A1 -105.1117761727 3 ^1A1 -105.0727177393 1 ^3A1 -105.2175154464 2 ^3A1 -105.1467988918 3 ^3A1 -105.0825031316 1 ^1B1 -105.1327732459 2 ^1B1 -105.0420690204 3 ^1B1 -105.0011993409 1 ^3B1 -105.1411115757 2 ^3B1 -105.0521628514 3 ^3B1 -105.0056287761 1 ^1B2 -105.1327732459 2 ^1B2 -105.0420690204 3 ^1B2 -105.0011993409 1 ^3B2 -105.1411115757 2 ^3B2 -105.0521628514 3 ^3B2 -105.0056287761 1 ^1A2 -105.0003984951 2 ^1A2 -104.7683424133 3 ^1A2 -104.6824483267 1 ^3A2 -105.0012452092 2 ^3A2 -104.7455643528 3 ^3A2 -104.7353977751 Total SCF energy: -105.0155742795 Total RSTAR energy: -105.2834748929 Total CC3 energy: -105.2923476967 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1436456 | 3.90880 | 31526.571 | 83.74 | | ^1A1 | 2 | 0.1631359 | 4.43915 | 35804.199 | 87.91 | | ^1A1 | 3 | 0.2051220 | 5.58165 | 45019.070 | 89.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0671083 | 1.82611 | 14728.580 | 99.46 | | ^3A1 | 2 | 0.1322583 | 3.59893 | 29027.336 | 96.89 | | ^3A1 | 3 | 0.1941433 | 5.28291 | 42609.521 | 95.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1431651 | 3.89572 | 31421.104 | 82.38 | | ^1B1 | 2 | 0.2338363 | 6.36301 | 51321.145 | 82.07 | | ^1B1 | 3 | 0.2749215 | 7.48099 | 60338.289 | 83.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1370070 | 3.72815 | 30069.560 | 96.20 | | ^3B1 | 2 | 0.2255132 | 6.13653 | 49494.420 | 95.94 | | ^3B1 | 3 | 0.2718484 | 7.39737 | 59663.821 | 95.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1431651 | 3.89572 | 31421.104 | 82.38 | | ^1B2 | 2 | 0.2338363 | 6.36301 | 51321.145 | 82.07 | | ^1B2 | 3 | 0.2749215 | 7.48099 | 60338.289 | 83.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1370070 | 3.72815 | 30069.560 | 96.20 | | ^3B2 | 2 | 0.2255132 | 6.13653 | 49494.420 | 95.94 | | ^3B2 | 3 | 0.2718484 | 7.39737 | 59663.821 | 95.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2759789 | 7.50977 | 60570.370 | 83.69 | | ^1A2 | 2 | 0.4639682 | 12.62522 | 101829.253 | 3.87 | | ^1A2 | 3 | 0.5500081 | 14.96648 | 120712.832 | 8.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2760959 | 7.51295 | 60596.046 | 95.70 | | ^3A2 | 2 | 0.4789198 | 13.03207 | 105110.736 | 0.04 | | ^3A2 | 3 | 0.5080203 | 13.82394 | 111497.569 | 41.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.1487020677 2 ^1A1 -105.1292117634 3 ^1A1 -105.0872257174 1 ^3A1 -105.2252393470 2 ^3A1 -105.1600894217 3 ^3A1 -105.0982044310 1 ^1B1 -105.1491826098 2 ^1B1 -105.0585113509 3 ^1B1 -105.0174262204 1 ^3B1 -105.1553406978 2 ^3B1 -105.0668345243 3 ^3B1 -105.0204993251 1 ^1B2 -105.1491826098 2 ^1B2 -105.0585113509 3 ^1B2 -105.0174262204 1 ^3B2 -105.1553406978 2 ^3B2 -105.0668345243 3 ^3B2 -105.0204993251 1 ^1A2 -105.0163687826 2 ^1A2 -104.8283794782 3 ^1A2 -104.7423395591 1 ^3A2 -105.0162517936 2 ^3A2 -104.8134279407 3 ^3A2 -104.7843273869 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5816.494 732.292 Date and time (Linux) : Wed Oct 9 17:12:57 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 36 minutes 59 seconds Total wall time used in DALTON: 12 minutes 13 seconds Date and time (Linux) : Wed Oct 9 17:12:57 2019 Host name : nazare086.cluster